4-(4,5-difluoro-2-methoxyphenyl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide

C25H26F2N2O2 — CID 142279803

IUPAC4-(4,5-difluoro-2-methoxyphenyl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide
SMILESCOc1cc(F)c(F)cc1-c1c[nH]cc1C(=O)NCC1CCC(c2ccccc2)CC1
InChIInChI=1S/C25H26F2N2O2/c1-31-24-12-23(27)22(26)11-19(24)20-14-28-15-21(20)25(30)29-13-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-6,11-12,14-16,18,28H,7-10,13H2,1H3,(H,29,30)
InChIKeyHQFVFMKTCZNZAZ-UHFFFAOYSA-N
MW424.49 g/mol
LogP5.67
Rot. Bonds6

About 4-(4,5-difluoro-2-methoxyphenyl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide

4-(4,5-difluoro-2-methoxyphenyl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide (PubChem CID 142279803) has the molecular formula C25H26F2N2O2 and a molecular weight of 424.49 g/mol. Its IUPAC name is 4-(4,5-difluoro-2-methoxyphenyl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-(4,5-difluoro-2-methoxyphenyl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide
PubChem CID142279803
Molecular FormulaC25H26F2N2O2
Molecular Weight424.49 g/mol
Exact Mass424.20
IUPAC Name4-(4,5-difluoro-2-methoxyphenyl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide
SMILESCOc1cc(F)c(F)cc1-c1c[nH]cc1C(=O)NCC1CCC(c2ccccc2)CC1
InChIInChI=1S/C25H26F2N2O2/c1-31-24-12-23(27)22(26)11-19(24)20-14-28-15-21(20)25(30)29-13-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-6,11-12,14-16,18,28H,7-10,13H2,1H3,(H,29,30)
InChIKeyHQFVFMKTCZNZAZ-UHFFFAOYSA-N
XLogP5.67
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.49
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4,5-difluoro-2-methoxyphenyl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide?
The IUPAC name of 4-(4,5-difluoro-2-methoxyphenyl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide (CID 142279803) is 4-(4,5-difluoro-2-methoxyphenyl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 4-(4,5-difluoro-2-methoxyphenyl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide?
The canonical SMILES for 4-(4,5-difluoro-2-methoxyphenyl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide is COc1cc(F)c(F)cc1-c1c[nH]cc1C(=O)NCC1CCC(c2ccccc2)CC1.
What is the InChIKey of 4-(4,5-difluoro-2-methoxyphenyl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide?
The InChIKey is HQFVFMKTCZNZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F2N2O2/c1-31-24-12-23(27)22(26)11-19(24)20-14-28-15-21(20)25(30)29-13-16-7-9-18(10-8-16)17-5-3-2-4-6-17/h2-6,11-12,14-16,18,28H,7-10,13H2,1H3,(H,29,30).
What are the key properties of 4-(4,5-difluoro-2-methoxyphenyl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide?
4-(4,5-difluoro-2-methoxyphenyl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide has a molecular weight of 424.49 g/mol, XLogP of 5.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,5-difluoro-2-methoxyphenyl)-N-[(4-phenylcyclohexyl)methyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 142279803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).