methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea

C45H50F6N6O6 — CID 90907424

IUPACmethyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESC=CCN1CCCC(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)C1.COC(=O)N1CCCC(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)C1
InChIInChI=1S/C23H26F3N3O2.C22H24F3N3O4/c1-2-14-28-15-6-7-18(16-28)17-29(20-8-4-3-5-9-20)22(30)27-19-10-12-21(13-11-19)31-23(24,25)26;1-31-21(30)27-13-5-6-16(14-27)15-28(18-7-3-2-4-8-18)20(29)26-17-9-11-19(12-10-17)32-22(23,24)25/h2-5,8-13,18H,1,6-7,14-17H2,(H,27,30);2-4,7-12,16H,5-6,13-15H2,1H3,(H,26,29)
InChIKeyIWEHUSQVVGTFIC-UHFFFAOYSA-N
MW884.92 g/mol
LogP10.62
Rot. Bonds12

About methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea

methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea (PubChem CID 90907424) has the molecular formula C45H50F6N6O6 and a molecular weight of 884.92 g/mol. Its IUPAC name is methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Namemethyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
PubChem CID90907424
Molecular FormulaC45H50F6N6O6
Molecular Weight884.92 g/mol
Exact Mass884.37
IUPAC Namemethyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea
SMILESC=CCN1CCCC(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)C1.COC(=O)N1CCCC(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)C1
InChIInChI=1S/C23H26F3N3O2.C22H24F3N3O4/c1-2-14-28-15-6-7-18(16-28)17-29(20-8-4-3-5-9-20)22(30)27-19-10-12-21(13-11-19)31-23(24,25)26;1-31-21(30)27-13-5-6-16(14-27)15-28(18-7-3-2-4-8-18)20(29)26-17-9-11-19(12-10-17)32-22(23,24)25/h2-5,8-13,18H,1,6-7,14-17H2,(H,27,30);2-4,7-12,16H,5-6,13-15H2,1H3,(H,26,29)
InChIKeyIWEHUSQVVGTFIC-UHFFFAOYSA-N
XLogP10.62
TPSA115.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500884.92
LogP ≤ 510.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea with MolForge

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Related Compounds

1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-methoxy-phenyl)-urea
CID 11363006
Ethyl 4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carboxylate
CID 118396015
4-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 24748328
3-methyl-N-(4-(trifluoromethoxy)phenyl)piperidine-1-carboxamide
CID 24748652
1-(1-(2-(4-Benzylpiperazin-1-yl)acetyl)piperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 49780166
Phenyl 2-[(4-methoxyphenyl)carbamoyl]-2,9-diazaspiro[5.5]undecane-9-carboxylate
CID 3232964
Phenyl 9-[(4-methoxyphenyl)carbamoyl]-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 3233060
1-(1-Benzylpiperidin-4-yl)-3-(4-phenoxyphenyl)-1-[[4-[4-(piperazin-1-ylmethyl)phenyl]phenyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 44533812
1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-trifluoromethyl-phenyl)-ethyl]-3-(4-methoxy-phenyl)-urea
CID 44401235
N-(4-methoxyphenyl)-4-(4-methylpiperidin-1-yl)piperidine-1-carboxamide
CID 146666591
1-[3-Fluoro-4-(trifluoromethoxy)phenyl]-3-[1-[4-[[3-fluoro-4-(trifluoromethoxy)phenyl]carbamoylamino]piperidine-1-carbonyl]piperidin-4-yl]urea
CID 123704508
1-Benzyl-1-(1-pentan-2-ylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
CID 126711752

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The IUPAC name of methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea (CID 90907424) is methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea is C=CCN1CCCC(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)C1.COC(=O)N1CCCC(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)C1.
What is the InChIKey of methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
The InChIKey is IWEHUSQVVGTFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F3N3O2.C22H24F3N3O4/c1-2-14-28-15-6-7-18(16-28)17-29(20-8-4-3-5-9-20)22(30)27-19-10-12-21(13-11-19)31-23(24,25)26;1-31-21(30)27-13-5-6-16(14-27)15-28(18-7-3-2-4-8-18)20(29)26-17-9-11-19(12-10-17)32-22(23,24)25/h2-5,8-13,18H,1,6-7,14-17H2,(H,27,30);2-4,7-12,16H,5-6,13-15H2,1H3,(H,26,29).
What are the key properties of methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea?
methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea has a molecular weight of 884.92 g/mol, XLogP of 10.62, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate;1-phenyl-1-[(1-prop-2-enylpiperidin-3-yl)methyl]-3-[4-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 90907424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).