4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide

C27H23ClF3N3O2 — CID 18715184

IUPAC4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C27H23ClF3N3O2/c28-20-5-10-23-19(16-20)4-3-18-2-1-13-32-25(18)24(23)17-11-14-34(15-12-17)26(35)33-21-6-8-22(9-7-21)36-27(29,30)31/h1-2,5-10,13,16H,3-4,11-12,14-15H2,(H,33,35)
InChIKeySRBKXBICVDLEPG-UHFFFAOYSA-N
MW513.95 g/mol
LogP6.86
Rot. Bonds2

About 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide

4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide (PubChem CID 18715184) has the molecular formula C27H23ClF3N3O2 and a molecular weight of 513.95 g/mol. Its IUPAC name is 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
PubChem CID18715184
Molecular FormulaC27H23ClF3N3O2
Molecular Weight513.95 g/mol
Exact Mass513.14
IUPAC Name4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C27H23ClF3N3O2/c28-20-5-10-23-19(16-20)4-3-18-2-1-13-32-25(18)24(23)17-11-14-34(15-12-17)26(35)33-21-6-8-22(9-7-21)36-27(29,30)31/h1-2,5-10,13,16H,3-4,11-12,14-15H2,(H,33,35)
InChIKeySRBKXBICVDLEPG-UHFFFAOYSA-N
XLogP6.86
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.95
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide with MolForge

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Related Compounds

(5S)-5-(4-chlorophenyl)-N-[4-(4-fluorophenoxy)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 139600337
Phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)piperazine-1-carboxylate
CID 10598920
Phenyl 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazine-1-carboxylate
CID 10670356
1-(4-{4-[3-(4-{13-Chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidin-1-yl)propoxy]phenyl}but-3-yn-1-yl)-1-hydroxyurea
CID 12992627
1-(4-{4-[4-(4-{13-Chloro-4-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene}piperidin-1-yl)butoxy]phenyl}but-3-yn-1-yl)-1-hydroxyurea
CID 12992629
4-(7-chloroquinolin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 2809986
4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-cyano-N'-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide
CID 44370373
4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-cyano-N'-(4-methoxyphenyl)piperidine-1-carboximidamide
CID 44370517
6-chloro-4-propyl-4-(3-pyridin-2-yloxyphenyl)-3-(2,2,2-trifluoroethyl)-1H-quinazolin-2-one
CID 49865358
4-[3-chloro-5-(hydroxymethyl)pyridin-2-yl]-N-[4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 57770465
4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]pyridin-2-yl]-4-fluoro-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 57770525
4-[3-chloro-5-(hydroxymethyl)pyridin-2-yl]-N-[3-phenyl-4-(trifluoromethoxy)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 57770566

Frequently Asked Questions

What is the IUPAC name of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide (CID 18715184) is 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide is O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
The InChIKey is SRBKXBICVDLEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClF3N3O2/c28-20-5-10-23-19(16-20)4-3-18-2-1-13-32-25(18)24(23)17-11-14-34(15-12-17)26(35)33-21-6-8-22(9-7-21)36-27(29,30)31/h1-2,5-10,13,16H,3-4,11-12,14-15H2,(H,33,35).
What are the key properties of 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide?
4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide has a molecular weight of 513.95 g/mol, XLogP of 6.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 18715184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).