2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide;bis(2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-phenyl-3H-benzimidazole-5-carboxamide)

C92H91F3N12O4 — CID 165022508

IUPAC2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide;bis(2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-phenyl-3H-benzimidazole-5-carboxamide)
SMILESC[C@@H](c1nc2ccc(C(=O)NCC3(O)CCC3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2ccc(C(=O)Nc3ccccc3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2ccc(C(=O)Nc3ccccc3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/2C31H29FN4O.C30H33FN4O2/c2*1-19(20-7-9-21(10-8-20)25-15-16-33-27-14-12-23(32)18-26(25)27)30-35-28-13-11-22(17-29(28)36-30)31(37)34-24-5-3-2-4-6-24;1-18(19-3-5-20(6-4-19)23-11-14-32-25-10-8-22(31)16-24(23)25)28-34-26-9-7-21(15-27(26)35-28)29(36)33-17-30(37)12-2-13-30/h2*2-6,11-21H,7-10H2,1H3,(H,34,37)(H,35,36);7-11,14-16,18-20,37H,2-6,12-13,17H2,1H3,(H,33,36)(H,34,35)/t2*19-,20?,21?;18-,19?,20?/m111/s1
InChIKeyLJNSPFRWBLBSMK-GIJGSBPLSA-N
MW1485.81 g/mol
LogP21.13
Rot. Bonds16

About 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide;bis(2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-phenyl-3H-benzimidazole-5-carboxamide)

2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide;bis(2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-phenyl-3H-benzimidazole-5-carboxamide) (PubChem CID 165022508) has the molecular formula C92H91F3N12O4 and a molecular weight of 1485.81 g/mol. Its IUPAC name is 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide;bis(2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-phenyl-3H-benzimidazole-5-carboxamide).

Molecular Properties

Compound Name2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide;bis(2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-phenyl-3H-benzimidazole-5-carboxamide)
PubChem CID165022508
Molecular FormulaC92H91F3N12O4
Molecular Weight1485.81 g/mol
Exact Mass1484.72
IUPAC Name2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide;bis(2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-phenyl-3H-benzimidazole-5-carboxamide)
SMILESC[C@@H](c1nc2ccc(C(=O)NCC3(O)CCC3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2ccc(C(=O)Nc3ccccc3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2ccc(C(=O)Nc3ccccc3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1
InChIInChI=1S/2C31H29FN4O.C30H33FN4O2/c2*1-19(20-7-9-21(10-8-20)25-15-16-33-27-14-12-23(32)18-26(25)27)30-35-28-13-11-22(17-29(28)36-30)31(37)34-24-5-3-2-4-6-24;1-18(19-3-5-20(6-4-19)23-11-14-32-25-10-8-22(31)16-24(23)25)28-34-26-9-7-21(15-27(26)35-28)29(36)33-17-30(37)12-2-13-30/h2*2-6,11-21H,7-10H2,1H3,(H,34,37)(H,35,36);7-11,14-16,18-20,37H,2-6,12-13,17H2,1H3,(H,33,36)(H,34,35)/t2*19-,20?,21?;18-,19?,20?/m111/s1
InChIKeyLJNSPFRWBLBSMK-GIJGSBPLSA-N
XLogP21.13
TPSA232.24 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001485.81
LogP ≤ 521.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Analyze 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide;bis(2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-phenyl-3H-benzimidazole-5-carboxamide) with MolForge

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Related Compounds

2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide
CID 155322789
tert-butyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 138664306
N-methyl-2-[2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 138664552
4-[4-[1-(6-cyclopentyl-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
CID 138664674
4-[4-[(1S)-1-(5,6-difluoro-1H-benzimidazol-2-yl)ethyl]cyclohexyl]-6-fluoroquinoline
CID 138664417
2-[(1R)-2,2,2-trifluoro-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxamide
CID 138664012
6-fluoro-4-[4-[1-[6-(1-phosphaspiro[2.3]hexan-1-yloxymethyl)-1H-benzimidazol-2-yl]ethyl]cyclohexyl]quinoline
CID 138664584
2-[(1S)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-methyl-3H-imidazo[4,5-c]pyridine-6-carboxamide
CID 155322797
methyl 6,7-difluoro-2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-benzimidazole-5-carboxylate
CID 138664546
5-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-phenyl-1H-1,2,4-triazol-3-amine
CID 160727810
methyl 2-[1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate
CID 155322794
methyl 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-3H-imidazo[4,5-c]pyridine-6-carboxylate
CID 155318972

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide;bis(2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-phenyl-3H-benzimidazole-5-carboxamide)?
The IUPAC name of 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide;bis(2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-phenyl-3H-benzimidazole-5-carboxamide) (CID 165022508) is 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide;bis(2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-phenyl-3H-benzimidazole-5-carboxamide).
What is the SMILES notation for 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide;bis(2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-phenyl-3H-benzimidazole-5-carboxamide)?
The canonical SMILES for 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide;bis(2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-phenyl-3H-benzimidazole-5-carboxamide) is C[C@@H](c1nc2ccc(C(=O)NCC3(O)CCC3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2ccc(C(=O)Nc3ccccc3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.C[C@@H](c1nc2ccc(C(=O)Nc3ccccc3)cc2[nH]1)C1CCC(c2ccnc3ccc(F)cc23)CC1.
What is the InChIKey of 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide;bis(2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-phenyl-3H-benzimidazole-5-carboxamide)?
The InChIKey is LJNSPFRWBLBSMK-GIJGSBPLSA-N. The full InChI is InChI=1S/2C31H29FN4O.C30H33FN4O2/c2*1-19(20-7-9-21(10-8-20)25-15-16-33-27-14-12-23(32)18-26(25)27)30-35-28-13-11-22(17-29(28)36-30)31(37)34-24-5-3-2-4-6-24;1-18(19-3-5-20(6-4-19)23-11-14-32-25-10-8-22(31)16-24(23)25)28-34-26-9-7-21(15-27(26)35-28)29(36)33-17-30(37)12-2-13-30/h2*2-6,11-21H,7-10H2,1H3,(H,34,37)(H,35,36);7-11,14-16,18-20,37H,2-6,12-13,17H2,1H3,(H,33,36)(H,34,35)/t2*19-,20?,21?;18-,19?,20?/m111/s1.
What are the key properties of 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide;bis(2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-phenyl-3H-benzimidazole-5-carboxamide)?
2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide;bis(2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-phenyl-3H-benzimidazole-5-carboxamide) has a molecular weight of 1485.81 g/mol, XLogP of 21.13, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-[(1-hydroxycyclobutyl)methyl]-3H-benzimidazole-5-carboxamide;bis(2-[(1R)-1-[4-(6-fluoroquinolin-4-yl)cyclohexyl]ethyl]-N-phenyl-3H-benzimidazole-5-carboxamide) is sourced from PubChem (CID 165022508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).