N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl chloride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;pyridin-4-amine;trichloromethyl carbonochloridate

C59H66Cl5F9N10O10 — CID 159303204

IUPACN-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl chloride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;pyridin-4-amine;trichloromethyl carbonochloridate
SMILESCCCc1c(OCCCN(C)C(=O)Cl)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)C(=O)Nc2ccncc2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCNC)ccc2c(C(F)(F)F)noc12.Nc1ccncc1.O=C(Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C21H23F3N4O3.C16H18ClF3N2O3.C15H19F3N2O2.C5H6N2.C2Cl4O2/c1-3-5-15-17(7-6-16-18(15)31-27-19(16)21(22,23)24)30-13-4-12-28(2)20(29)26-14-8-10-25-11-9-14;1-3-5-10-12(24-9-4-8-22(2)15(17)23)7-6-11-13(10)25-21-14(11)16(18,19)20;1-3-5-10-12(21-9-4-8-19-2)7-6-11-13(10)22-20-14(11)15(16,17)18;6-5-1-3-7-4-2-5;3-1(7)8-2(4,5)6/h6-11H,3-5,12-13H2,1-2H3,(H,25,26,29);6-7H,3-5,8-9H2,1-2H3;6-7,19H,3-5,8-9H2,1-2H3;1-4H,(H2,6,7);
InChIKeyLBPAFLZJMDUULH-UHFFFAOYSA-N
MW1423.48 g/mol
LogP17.13
Rot. Bonds22

About N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl chloride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;pyridin-4-amine;trichloromethyl carbonochloridate

N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl chloride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;pyridin-4-amine;trichloromethyl carbonochloridate (PubChem CID 159303204) has the molecular formula C59H66Cl5F9N10O10 and a molecular weight of 1423.48 g/mol. Its IUPAC name is N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl chloride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;pyridin-4-amine;trichloromethyl carbonochloridate.

Molecular Properties

Compound NameN-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl chloride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;pyridin-4-amine;trichloromethyl carbonochloridate
PubChem CID159303204
Molecular FormulaC59H66Cl5F9N10O10
Molecular Weight1423.48 g/mol
Exact Mass1420.33
IUPAC NameN-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl chloride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;pyridin-4-amine;trichloromethyl carbonochloridate
SMILESCCCc1c(OCCCN(C)C(=O)Cl)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)C(=O)Nc2ccncc2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCNC)ccc2c(C(F)(F)F)noc12.Nc1ccncc1.O=C(Cl)OC(Cl)(Cl)Cl
InChIInChI=1S/C21H23F3N4O3.C16H18ClF3N2O3.C15H19F3N2O2.C5H6N2.C2Cl4O2/c1-3-5-15-17(7-6-16-18(15)31-27-19(16)21(22,23)24)30-13-4-12-28(2)20(29)26-14-8-10-25-11-9-14;1-3-5-10-12(24-9-4-8-22(2)15(17)23)7-6-11-13(10)25-21-14(11)16(18,19)20;1-3-5-10-12(21-9-4-8-19-2)7-6-11-13(10)22-20-14(11)15(16,17)18;6-5-1-3-7-4-2-5;3-1(7)8-2(4,5)6/h6-11H,3-5,12-13H2,1-2H3,(H,25,26,29);6-7H,3-5,8-9H2,1-2H3;6-7,19H,3-5,8-9H2,1-2H3;1-4H,(H2,6,7);
InChIKeyLBPAFLZJMDUULH-UHFFFAOYSA-N
XLogP17.13
TPSA248.56 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds22
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.48
LogP ≤ 517.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

n'-(4-Pyridyl)-n-methyl-n-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)urea
CID 11441945
1,3-Dimethyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea
CID 11442312
1-Methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-3-ylurea
CID 11453364
5-Methyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-5-pyridin-2-ylimidazolidine-2,4-dione
CID 21910989
Rac-5-methyl-5-(4-pyridyl)-3-(3-{[7-propyl-3-(trifluoromethyl)-1,2-benzisoxazol-6-yl]oxy}propyl)imidazolidine-2,4-dione
CID 21911018
5-Methyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-5-pyridin-3-ylimidazolidine-2,4-dione
CID 21911020
(5S)-5-methyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-5-pyridin-2-ylimidazolidine-2,4-dione
CID 58719575
acetonitrile;N,N-diethylethanamine;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]amino]pyrimidine-5-carboxylate;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine
CID 157119437
N-methyl-4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]-N-pyridin-4-ylbutanamide;N-methylpyridin-4-amine;4-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]butanoic acid
CID 157224236
1-ethyl-3-phenyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea;N-ethyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;isocyanatobenzene;methane
CID 157612801
Sodium;methyl 6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylate;6-[[methyl-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl]amino]pyridine-3-carboxylic acid;hydroxide
CID 157670218
N-methylmethanamine;N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl chloride;trichloromethyl carbonochloridate;1,1,3-trimethyl-3-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]urea
CID 157713296

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl chloride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;pyridin-4-amine;trichloromethyl carbonochloridate?
The IUPAC name of N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl chloride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;pyridin-4-amine;trichloromethyl carbonochloridate (CID 159303204) is N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl chloride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;pyridin-4-amine;trichloromethyl carbonochloridate.
What is the SMILES notation for N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl chloride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;pyridin-4-amine;trichloromethyl carbonochloridate?
The canonical SMILES for N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl chloride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;pyridin-4-amine;trichloromethyl carbonochloridate is CCCc1c(OCCCN(C)C(=O)Cl)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCN(C)C(=O)Nc2ccncc2)ccc2c(C(F)(F)F)noc12.CCCc1c(OCCCNC)ccc2c(C(F)(F)F)noc12.Nc1ccncc1.O=C(Cl)OC(Cl)(Cl)Cl.
What is the InChIKey of N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl chloride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;pyridin-4-amine;trichloromethyl carbonochloridate?
The InChIKey is LBPAFLZJMDUULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3.C16H18ClF3N2O3.C15H19F3N2O2.C5H6N2.C2Cl4O2/c1-3-5-15-17(7-6-16-18(15)31-27-19(16)21(22,23)24)30-13-4-12-28(2)20(29)26-14-8-10-25-11-9-14;1-3-5-10-12(24-9-4-8-22(2)15(17)23)7-6-11-13(10)25-21-14(11)16(18,19)20;1-3-5-10-12(21-9-4-8-19-2)7-6-11-13(10)22-20-14(11)15(16,17)18;6-5-1-3-7-4-2-5;3-1(7)8-2(4,5)6/h6-11H,3-5,12-13H2,1-2H3,(H,25,26,29);6-7H,3-5,8-9H2,1-2H3;6-7,19H,3-5,8-9H2,1-2H3;1-4H,(H2,6,7);.
What are the key properties of N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl chloride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;pyridin-4-amine;trichloromethyl carbonochloridate?
N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl chloride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;pyridin-4-amine;trichloromethyl carbonochloridate has a molecular weight of 1423.48 g/mol, XLogP of 17.13, 22 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propan-1-amine;N-methyl-N-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]carbamoyl chloride;1-methyl-1-[3-[[7-propyl-3-(trifluoromethyl)-1,2-benzoxazol-6-yl]oxy]propyl]-3-pyridin-4-ylurea;pyridin-4-amine;trichloromethyl carbonochloridate is sourced from PubChem (CID 159303204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).