4-(3-cyanocyclohexa-2,4-dien-1-yl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide

C25H27N3O — CID 163707422

IUPAC4-(3-cyanocyclohexa-2,4-dien-1-yl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide
SMILESN#CC1=CC(c2c[nH]cc2C(=O)NCC2CCC(c3ccccc3)CC2)CC=C1
InChIInChI=1S/C25H27N3O/c26-14-19-5-4-8-22(13-19)23-16-27-17-24(23)25(29)28-15-18-9-11-21(12-10-18)20-6-2-1-3-7-20/h1-7,13,16-18,21-22,27H,8-12,15H2,(H,28,29)
InChIKeyKGGUAEJJTCQQKY-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.21
Rot. Bonds5

About 4-(3-cyanocyclohexa-2,4-dien-1-yl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide

4-(3-cyanocyclohexa-2,4-dien-1-yl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide (PubChem CID 163707422) has the molecular formula C25H27N3O and a molecular weight of 385.51 g/mol. Its IUPAC name is 4-(3-cyanocyclohexa-2,4-dien-1-yl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(3-cyanocyclohexa-2,4-dien-1-yl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide
PubChem CID163707422
Molecular FormulaC25H27N3O
Molecular Weight385.51 g/mol
Exact Mass385.22
IUPAC Name4-(3-cyanocyclohexa-2,4-dien-1-yl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide
SMILESN#CC1=CC(c2c[nH]cc2C(=O)NCC2CCC(c3ccccc3)CC2)CC=C1
InChIInChI=1S/C25H27N3O/c26-14-19-5-4-8-22(13-19)23-16-27-17-24(23)25(29)28-15-18-9-11-21(12-10-18)20-6-2-1-3-7-20/h1-7,13,16-18,21-22,27H,8-12,15H2,(H,28,29)
InChIKeyKGGUAEJJTCQQKY-UHFFFAOYSA-N
XLogP5.21
TPSA68.68 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyanocyclohexa-2,4-dien-1-yl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 4-(3-cyanocyclohexa-2,4-dien-1-yl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide (CID 163707422) is 4-(3-cyanocyclohexa-2,4-dien-1-yl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-(3-cyanocyclohexa-2,4-dien-1-yl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 4-(3-cyanocyclohexa-2,4-dien-1-yl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide is N#CC1=CC(c2c[nH]cc2C(=O)NCC2CCC(c3ccccc3)CC2)CC=C1.
What is the InChIKey of 4-(3-cyanocyclohexa-2,4-dien-1-yl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is KGGUAEJJTCQQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O/c26-14-19-5-4-8-22(13-19)23-16-27-17-24(23)25(29)28-15-18-9-11-21(12-10-18)20-6-2-1-3-7-20/h1-7,13,16-18,21-22,27H,8-12,15H2,(H,28,29).
What are the key properties of 4-(3-cyanocyclohexa-2,4-dien-1-yl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide?
4-(3-cyanocyclohexa-2,4-dien-1-yl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyanocyclohexa-2,4-dien-1-yl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 163707422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).