4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C32H29ClF3N5O — CID 59677529

IUPAC4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCc1nccn1CC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c2ncccc21
InChIInChI=1S/C32H29ClF3N5O/c1-20-37-13-16-41(20)19-23-17-22-18-25(33)6-9-27(22)29(30-28(23)3-2-12-38-30)21-10-14-40(15-11-21)31(42)39-26-7-4-24(5-8-26)32(34,35)36/h2-9,12-13,16-18,21,29H,10-11,14-15,19H2,1H3,(H,39,42)
InChIKeyYDHUDEUZQKKEKM-UHFFFAOYSA-N
MW592.07 g/mol
LogP7.89
Rot. Bonds4

About 4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 59677529) has the molecular formula C32H29ClF3N5O and a molecular weight of 592.07 g/mol. Its IUPAC name is 4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID59677529
Molecular FormulaC32H29ClF3N5O
Molecular Weight592.07 g/mol
Exact Mass591.20
IUPAC Name4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCc1nccn1CC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c2ncccc21
InChIInChI=1S/C32H29ClF3N5O/c1-20-37-13-16-41(20)19-23-17-22-18-25(33)6-9-27(22)29(30-28(23)3-2-12-38-30)21-10-14-40(15-11-21)31(42)39-26-7-4-24(5-8-26)32(34,35)36/h2-9,12-13,16-18,21,29H,10-11,14-15,19H2,1H3,(H,39,42)
InChIKeyYDHUDEUZQKKEKM-UHFFFAOYSA-N
XLogP7.89
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.07
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 59677529) is 4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is Cc1nccn1CC1=Cc2cc(Cl)ccc2C(C2CCN(C(=O)Nc3ccc(C(F)(F)F)cc3)CC2)c2ncccc21.
What is the InChIKey of 4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is YDHUDEUZQKKEKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClF3N5O/c1-20-37-13-16-41(20)19-23-17-22-18-25(33)6-9-27(22)29(30-28(23)3-2-12-38-30)21-10-14-40(15-11-21)31(42)39-26-7-4-24(5-8-26)32(34,35)36/h2-9,12-13,16-18,21,29H,10-11,14-15,19H2,1H3,(H,39,42).
What are the key properties of 4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 592.07 g/mol, XLogP of 7.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[13-chloro-9-[(2-methylimidazol-1-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 59677529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).