methane;trans-methyl (1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylate

C29H32FN3O3 — CID 157167953

IUPACmethane;trans-methyl (1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylate
SMILESC.C.COC(=O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4ccccc4[nH]3)c(F)c2)cc1
InChIInChI=1S/C27H24FN3O3.2CH4/c1-34-26(33)20-6-4-5-19(20)25(32)17-11-9-16(10-12-17)18-13-14-22(21(28)15-18)29-27-30-23-7-2-3-8-24(23)31-27;;/h2-3,7-15,19-20H,4-6H2,1H3,(H2,29,30,31);2*1H4/t19-,20-;;/m1../s1
InChIKeyANDDNNBVCIQGGS-WUMQWIPTSA-N
MW489.59 g/mol
LogP7.16
Rot. Bonds6

About methane;trans-methyl (1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylate

methane;trans-methyl (1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylate (PubChem CID 157167953) has the molecular formula C29H32FN3O3 and a molecular weight of 489.59 g/mol. Its IUPAC name is methane;trans-methyl (1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethane;trans-methyl (1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylate
PubChem CID157167953
Molecular FormulaC29H32FN3O3
Molecular Weight489.59 g/mol
Exact Mass489.24
IUPAC Namemethane;trans-methyl (1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylate
SMILESC.C.COC(=O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4ccccc4[nH]3)c(F)c2)cc1
InChIInChI=1S/C27H24FN3O3.2CH4/c1-34-26(33)20-6-4-5-19(20)25(32)17-11-9-16(10-12-17)18-13-14-22(21(28)15-18)29-27-30-23-7-2-3-8-24(23)31-27;;/h2-3,7-15,19-20H,4-6H2,1H3,(H2,29,30,31);2*1H4/t19-,20-;;/m1../s1
InChIKeyANDDNNBVCIQGGS-WUMQWIPTSA-N
XLogP7.16
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.59
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

trans-(1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]-1-methylcyclopentane-1-carboxylic acid
CID 67147297
[4-[4-(1,3-benzothiazol-2-ylamino)-3-fluorophenyl]phenyl]-cyclobutylmethanone;carbonic acid
CID 87369494
trans-methyl (1R,2R)-2-[4-(4-aminophenyl)benzoyl]cyclopentane-1-carboxylate
CID 11416053
trans-methyl (1R,2R)-2-[4-[4-[(5-fluoro-1,3-benzothiazol-2-yl)amino]phenyl]benzoyl]cyclopentane-1-carboxylate
CID 11984509
trans-(1R,2R)-2-[4-(3-fluoro-4-formamidophenyl)benzoyl]cyclopentane-1-carboxylic acid
CID 87415672
ethyl 4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]pyrrolo[2,1-f][1,2,4]triazine-6-carboxylate
CID 58118797
[4-(1H-benzimidazol-2-yl)phenyl]-[(2S)-2-(2-methoxyethyl)piperidin-1-yl]methanone
CID 126450375
N-[3-(1H-benzimidazol-2-ylamino)phenyl]-4-phenylbenzamide
CID 156631123
4-amino-5-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]-N-ethylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
CID 58118722
4-(1H-benzimidazol-2-ylamino)benzoic acid
CID 10332480
4-(1H-benzimidazol-2-ylamino)benzoic acid;bromomethane
CID 159345734
1-(1H-benzimidazol-2-yl)-N-(2,4-difluorophenyl)piperidine-4-carboxamide
CID 122176153

Frequently Asked Questions

What is the IUPAC name of methane;trans-methyl (1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylate?
The IUPAC name of methane;trans-methyl (1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylate (CID 157167953) is methane;trans-methyl (1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylate.
What is the SMILES notation for methane;trans-methyl (1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylate?
The canonical SMILES for methane;trans-methyl (1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylate is C.C.COC(=O)[C@@H]1CCC[C@H]1C(=O)c1ccc(-c2ccc(Nc3nc4ccccc4[nH]3)c(F)c2)cc1.
What is the InChIKey of methane;trans-methyl (1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylate?
The InChIKey is ANDDNNBVCIQGGS-WUMQWIPTSA-N. The full InChI is InChI=1S/C27H24FN3O3.2CH4/c1-34-26(33)20-6-4-5-19(20)25(32)17-11-9-16(10-12-17)18-13-14-22(21(28)15-18)29-27-30-23-7-2-3-8-24(23)31-27;;/h2-3,7-15,19-20H,4-6H2,1H3,(H2,29,30,31);2*1H4/t19-,20-;;/m1../s1.
What are the key properties of methane;trans-methyl (1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylate?
methane;trans-methyl (1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylate has a molecular weight of 489.59 g/mol, XLogP of 7.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methane;trans-methyl (1R,2R)-2-[4-[4-(1H-benzimidazol-2-ylamino)-3-fluorophenyl]benzoyl]cyclopentane-1-carboxylate is sourced from PubChem (CID 157167953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).