(1R,3S,4S)-N-(2,6-dimethylphenyl)-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

C29H29FN4O2 — CID 155539942

IUPAC(1R,3S,4S)-N-(2,6-dimethylphenyl)-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(OCc3ccc(F)cc3)cccc2[nH]1
InChIInChI=1S/C29H29FN4O2/c1-17-5-3-6-18(2)25(17)33-29(35)34-22-14-11-20(15-22)27(34)28-31-23-7-4-8-24(26(23)32-28)36-16-19-9-12-21(30)13-10-19/h3-10,12-13,20,22,27H,11,14-16H2,1-2H3,(H,31,32)(H,33,35)/t20-,22+,27-/m0/s1
InChIKeyGGMOLMNMYHEQCP-ZIHSNCGMSA-N
MW484.58 g/mol
LogP6.66
Rot. Bonds5

About (1R,3S,4S)-N-(2,6-dimethylphenyl)-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide

(1R,3S,4S)-N-(2,6-dimethylphenyl)-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 155539942) has the molecular formula C29H29FN4O2 and a molecular weight of 484.58 g/mol. Its IUPAC name is (1R,3S,4S)-N-(2,6-dimethylphenyl)-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1R,3S,4S)-N-(2,6-dimethylphenyl)-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
PubChem CID155539942
Molecular FormulaC29H29FN4O2
Molecular Weight484.58 g/mol
Exact Mass484.23
IUPAC Name(1R,3S,4S)-N-(2,6-dimethylphenyl)-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide
SMILESCc1cccc(C)c1NC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(OCc3ccc(F)cc3)cccc2[nH]1
InChIInChI=1S/C29H29FN4O2/c1-17-5-3-6-18(2)25(17)33-29(35)34-22-14-11-20(15-22)27(34)28-31-23-7-4-8-24(26(23)32-28)36-16-19-9-12-21(30)13-10-19/h3-10,12-13,20,22,27H,11,14-16H2,1-2H3,(H,31,32)(H,33,35)/t20-,22+,27-/m0/s1
InChIKeyGGMOLMNMYHEQCP-ZIHSNCGMSA-N
XLogP6.66
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,3S,4S)-N-(2,6-dimethylphenyl)-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S)-N-(2,6-dimethylphenyl)-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1R,3S,4S)-N-(2,6-dimethylphenyl)-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide (CID 155539942) is (1R,3S,4S)-N-(2,6-dimethylphenyl)-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1R,3S,4S)-N-(2,6-dimethylphenyl)-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1R,3S,4S)-N-(2,6-dimethylphenyl)-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is Cc1cccc(C)c1NC(=O)N1[C@@H]2CC[C@@H](C2)[C@H]1c1nc2c(OCc3ccc(F)cc3)cccc2[nH]1.
What is the InChIKey of (1R,3S,4S)-N-(2,6-dimethylphenyl)-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is GGMOLMNMYHEQCP-ZIHSNCGMSA-N. The full InChI is InChI=1S/C29H29FN4O2/c1-17-5-3-6-18(2)25(17)33-29(35)34-22-14-11-20(15-22)27(34)28-31-23-7-4-8-24(26(23)32-28)36-16-19-9-12-21(30)13-10-19/h3-10,12-13,20,22,27H,11,14-16H2,1-2H3,(H,31,32)(H,33,35)/t20-,22+,27-/m0/s1.
What are the key properties of (1R,3S,4S)-N-(2,6-dimethylphenyl)-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide?
(1R,3S,4S)-N-(2,6-dimethylphenyl)-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 484.58 g/mol, XLogP of 6.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S)-N-(2,6-dimethylphenyl)-3-[4-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]-2-azabicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 155539942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).