N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide

C30H30F2N4O3 — CID 62705041

IUPACN-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1cc(-n2cnc3c(NCC4CCOCC4)cc(Oc4cccc(F)c4F)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C30H30F2N4O3/c1-18-13-21(7-8-23(18)30(37)35-20-5-6-20)36-17-34-29-25(33-16-19-9-11-38-12-10-19)14-22(15-26(29)36)39-27-4-2-3-24(31)28(27)32/h2-4,7-8,13-15,17,19-20,33H,5-6,9-12,16H2,1H3,(H,35,37)
InChIKeyUWFGNFMQDOINRT-UHFFFAOYSA-N
MW532.59 g/mol
LogP6.14
Rot. Bonds8

About N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide (PubChem CID 62705041) has the molecular formula C30H30F2N4O3 and a molecular weight of 532.59 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
PubChem CID62705041
Molecular FormulaC30H30F2N4O3
Molecular Weight532.59 g/mol
Exact Mass532.23
IUPAC NameN-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide
SMILESCc1cc(-n2cnc3c(NCC4CCOCC4)cc(Oc4cccc(F)c4F)cc32)ccc1C(=O)NC1CC1
InChIInChI=1S/C30H30F2N4O3/c1-18-13-21(7-8-23(18)30(37)35-20-5-6-20)36-17-34-29-25(33-16-19-9-11-38-12-10-19)14-22(15-26(29)36)39-27-4-2-3-24(31)28(27)32/h2-4,7-8,13-15,17,19-20,33H,5-6,9-12,16H2,1H3,(H,35,37)
InChIKeyUWFGNFMQDOINRT-UHFFFAOYSA-N
XLogP6.14
TPSA77.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.59
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide with MolForge

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Related Compounds

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N-methyl-4-[(2-{methyl[4-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
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4-({2-[(3-tert-butylphenyl)(methyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 22041319
N-methyl-4-[(2-{methyl[3-(pyridin-4-yl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 25137960
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CID 10224082
1-[(2-methoxyphenyl)methyl]-N-[(1R)-1-phenylpropyl]-1H-1,3-benzodiazole-5-carboxamide
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N,N-diisopentyl-2-(4-phenoxyphenylamino)-3-(3-(piperidin-1-yl)propyl)-3H-benzo[d]imidazole-5-carboxamide
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(E)-4-Fluoro-N-(1-(cis-4-(isopropylcarbamoyl)cyclohexyl)-6-(pyridin-2-yloxy)-1H-benzo[d]imidazol-2(3H)-ylidene)benzamide
CID 56650693

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide (CID 62705041) is N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide is Cc1cc(-n2cnc3c(NCC4CCOCC4)cc(Oc4cccc(F)c4F)cc32)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide?
The InChIKey is UWFGNFMQDOINRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2N4O3/c1-18-13-21(7-8-23(18)30(37)35-20-5-6-20)36-17-34-29-25(33-16-19-9-11-38-12-10-19)14-22(15-26(29)36)39-27-4-2-3-24(31)28(27)32/h2-4,7-8,13-15,17,19-20,33H,5-6,9-12,16H2,1H3,(H,35,37).
What are the key properties of N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide has a molecular weight of 532.59 g/mol, XLogP of 6.14, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(2,3-difluorophenoxy)-4-(oxan-4-ylmethylamino)benzimidazol-1-yl]-2-methylbenzamide is sourced from PubChem (CID 62705041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).