N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide

C29H32F3N5O3 — CID 67150584

IUPACN-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
SMILESCOC[C@@H]1Nc2ccccc2[C@H]2[C@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C29H32F3N5O3/c1-40-15-24-18-12-13-37(25(18)17-6-2-4-8-20(17)33-24)27(39)19-7-3-5-9-21(19)34-26(38)16-10-11-22-23(14-16)36-28(35-22)29(30,31)32/h2,4,6,8,10-11,14,18-19,21,24-25,33H,3,5,7,9,12-13,15H2,1H3,(H,34,38)(H,35,36)/t18-,19-,21+,24-,25-/m0/s1
InChIKeyPWXPCSLTGABGPE-FTMJALTASA-N
MW555.60 g/mol
LogP4.90
Rot. Bonds5

About N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide

N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide (PubChem CID 67150584) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
PubChem CID67150584
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC NameN-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide
SMILESCOC[C@@H]1Nc2ccccc2[C@H]2[C@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1
InChIInChI=1S/C29H32F3N5O3/c1-40-15-24-18-12-13-37(25(18)17-6-2-4-8-20(17)33-24)27(39)19-7-3-5-9-21(19)34-26(38)16-10-11-22-23(14-16)36-28(35-22)29(30,31)32/h2,4,6,8,10-11,14,18-19,21,24-25,33H,3,5,7,9,12-13,15H2,1H3,(H,34,38)(H,35,36)/t18-,19-,21+,24-,25-/m0/s1
InChIKeyPWXPCSLTGABGPE-FTMJALTASA-N
XLogP4.90
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 54.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide (CID 67150584) is N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide is COC[C@@H]1Nc2ccccc2[C@H]2[C@H]1CCN2C(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccc2nc(C(F)(F)F)[nH]c2c1.
What is the InChIKey of N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is PWXPCSLTGABGPE-FTMJALTASA-N. The full InChI is InChI=1S/C29H32F3N5O3/c1-40-15-24-18-12-13-37(25(18)17-6-2-4-8-20(17)33-24)27(39)19-7-3-5-9-21(19)34-26(38)16-10-11-22-23(14-16)36-28(35-22)29(30,31)32/h2,4,6,8,10-11,14,18-19,21,24-25,33H,3,5,7,9,12-13,15H2,1H3,(H,34,38)(H,35,36)/t18-,19-,21+,24-,25-/m0/s1.
What are the key properties of N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide?
N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 555.60 g/mol, XLogP of 4.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[(3aS,4R,9bR)-4-(methoxymethyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carbonyl]cyclohexyl]-2-(trifluoromethyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 67150584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).