1-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]-3-(3-methoxy-2-oxopropyl)urea;tert-butyl N-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]carbamoylamino]carbamate;propanoyl chloride

C60H72ClF12N5O9 — CID 162150237

IUPAC1-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]-3-(3-methoxy-2-oxopropyl)urea;tert-butyl N-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]carbamoylamino]carbamate;propanoyl chloride
SMILESCCC(=O)Cl.COCC(=O)CNC(=O)NC1CCC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.C[C@@H](OCC1(c2ccccc2)CCC(NC(=O)NNC(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H35F6N3O4.C28H32F6N2O4.C3H5ClO/c1-18(19-14-21(28(30,31)32)16-22(15-19)29(33,34)35)41-17-27(20-8-6-5-7-9-20)12-10-23(11-13-27)36-24(39)37-38-25(40)42-26(2,3)4;1-18(19-12-21(27(29,30)31)14-22(13-19)28(32,33)34)40-17-26(20-6-4-3-5-7-20)10-8-23(9-11-26)36-25(38)35-15-24(37)16-39-2;1-2-3(4)5/h5-9,14-16,18,23H,10-13,17H2,1-4H3,(H,38,40)(H2,36,37,39);3-7,12-14,18,23H,8-11,15-17H2,1-2H3,(H2,35,36,38);2H2,1H3/t18-,23?,27?;18-,23?,26?;/m11./s1
InChIKeyZLCJLFWQNXFZGZ-BKIINFAXSA-N
MW1270.69 g/mol
LogP14.78
Rot. Bonds17

About 1-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]-3-(3-methoxy-2-oxopropyl)urea;tert-butyl N-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]carbamoylamino]carbamate;propanoyl chloride

1-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]-3-(3-methoxy-2-oxopropyl)urea;tert-butyl N-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]carbamoylamino]carbamate;propanoyl chloride (PubChem CID 162150237) has the molecular formula C60H72ClF12N5O9 and a molecular weight of 1270.69 g/mol. Its IUPAC name is 1-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]-3-(3-methoxy-2-oxopropyl)urea;tert-butyl N-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]carbamoylamino]carbamate;propanoyl chloride.

Molecular Properties

Compound Name1-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]-3-(3-methoxy-2-oxopropyl)urea;tert-butyl N-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]carbamoylamino]carbamate;propanoyl chloride
PubChem CID162150237
Molecular FormulaC60H72ClF12N5O9
Molecular Weight1270.69 g/mol
Exact Mass1269.48
IUPAC Name1-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]-3-(3-methoxy-2-oxopropyl)urea;tert-butyl N-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]carbamoylamino]carbamate;propanoyl chloride
SMILESCCC(=O)Cl.COCC(=O)CNC(=O)NC1CCC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.C[C@@H](OCC1(c2ccccc2)CCC(NC(=O)NNC(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H35F6N3O4.C28H32F6N2O4.C3H5ClO/c1-18(19-14-21(28(30,31)32)16-22(15-19)29(33,34)35)41-17-27(20-8-6-5-7-9-20)12-10-23(11-13-27)36-24(39)37-38-25(40)42-26(2,3)4;1-18(19-12-21(27(29,30)31)14-22(13-19)28(32,33)34)40-17-26(20-6-4-3-5-7-20)10-8-23(9-11-26)36-25(38)35-15-24(37)16-39-2;1-2-3(4)5/h5-9,14-16,18,23H,10-13,17H2,1-4H3,(H,38,40)(H2,36,37,39);3-7,12-14,18,23H,8-11,15-17H2,1-2H3,(H2,35,36,38);2H2,1H3/t18-,23?,27?;18-,23?,26?;/m11./s1
InChIKeyZLCJLFWQNXFZGZ-BKIINFAXSA-N
XLogP14.78
TPSA182.42 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001270.69
LogP ≤ 514.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]-3-(3-methoxy-2-oxopropyl)urea;tert-butyl N-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]carbamoylamino]carbamate;propanoyl chloride with MolForge

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Related Compounds

tert-butyl 2-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-(methylcarbamoyl)-4-phenylcyclohexyl]carbamoylamino]acetate
CID 158022354
4-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-1H-1,2,4-triazol-5-one;tert-butyl N-[[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]carbamoylamino]carbamate;tritium monohydride;hydrofluoride
CID 159031897
2-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-1-methyl-4-phenylcyclohexyl]propan-2-ol
CID 58238890
1-amino-4-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-N-methyl-4-phenylcyclohexane-1-carboxamide
CID 23574747
methane;1-[(1R)-1-[[(1S)-1-phenylcyclohex-3-en-1-yl]methoxy]ethyl]-3,5-bis(trifluoromethyl)benzene
CID 157114936
methyl 1-[(2-aminoacetyl)amino]-4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexane-1-carboxylate
CID 58238861
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 58633888
N-[6-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxymethyl]-6-phenylpiperidin-3-yl]-2,2-dimethylpropanamide
CID 23574943
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpiperidine-1-carboxylate
CID 59271948
acetamide;N-[3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutyl]acetamide;cyclobutylbenzene;1-[(1R)-1-methoxyethyl]-3,5-bis(trifluoromethyl)benzene
CID 157466213
benzyl (2S)-2-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-5-(2-hydroxypropan-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylpiperidine-1-carboxylate
CID 58701931
N-(aminomethylidene)-3-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-phenylcyclobutane-1-carboxamide
CID 89058370

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]-3-(3-methoxy-2-oxopropyl)urea;tert-butyl N-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]carbamoylamino]carbamate;propanoyl chloride?
The IUPAC name of 1-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]-3-(3-methoxy-2-oxopropyl)urea;tert-butyl N-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]carbamoylamino]carbamate;propanoyl chloride (CID 162150237) is 1-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]-3-(3-methoxy-2-oxopropyl)urea;tert-butyl N-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]carbamoylamino]carbamate;propanoyl chloride.
What is the SMILES notation for 1-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]-3-(3-methoxy-2-oxopropyl)urea;tert-butyl N-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]carbamoylamino]carbamate;propanoyl chloride?
The canonical SMILES for 1-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]-3-(3-methoxy-2-oxopropyl)urea;tert-butyl N-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]carbamoylamino]carbamate;propanoyl chloride is CCC(=O)Cl.COCC(=O)CNC(=O)NC1CCC(CO[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.C[C@@H](OCC1(c2ccccc2)CCC(NC(=O)NNC(=O)OC(C)(C)C)CC1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]-3-(3-methoxy-2-oxopropyl)urea;tert-butyl N-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]carbamoylamino]carbamate;propanoyl chloride?
The InChIKey is ZLCJLFWQNXFZGZ-BKIINFAXSA-N. The full InChI is InChI=1S/C29H35F6N3O4.C28H32F6N2O4.C3H5ClO/c1-18(19-14-21(28(30,31)32)16-22(15-19)29(33,34)35)41-17-27(20-8-6-5-7-9-20)12-10-23(11-13-27)36-24(39)37-38-25(40)42-26(2,3)4;1-18(19-12-21(27(29,30)31)14-22(13-19)28(32,33)34)40-17-26(20-6-4-3-5-7-20)10-8-23(9-11-26)36-25(38)35-15-24(37)16-39-2;1-2-3(4)5/h5-9,14-16,18,23H,10-13,17H2,1-4H3,(H,38,40)(H2,36,37,39);3-7,12-14,18,23H,8-11,15-17H2,1-2H3,(H2,35,36,38);2H2,1H3/t18-,23?,27?;18-,23?,26?;/m11./s1.
What are the key properties of 1-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]-3-(3-methoxy-2-oxopropyl)urea;tert-butyl N-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]carbamoylamino]carbamate;propanoyl chloride?
1-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]-3-(3-methoxy-2-oxopropyl)urea;tert-butyl N-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]carbamoylamino]carbamate;propanoyl chloride has a molecular weight of 1270.69 g/mol, XLogP of 14.78, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]-3-(3-methoxy-2-oxopropyl)urea;tert-butyl N-[[4-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-4-phenylcyclohexyl]carbamoylamino]carbamate;propanoyl chloride is sourced from PubChem (CID 162150237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).