6-[(2R)-1-[4-(cyclooctylmethyl)-3,5-difluorophenyl]pyrrolidin-2-yl]-2-methyl-1H-benzimidazole

C27H33F2N3 — CID 126707423

IUPAC6-[(2R)-1-[4-(cyclooctylmethyl)-3,5-difluorophenyl]pyrrolidin-2-yl]-2-methyl-1H-benzimidazole
SMILESCc1nc2ccc([C@H]3CCCN3c3cc(F)c(CC4CCCCCCC4)c(F)c3)cc2[nH]1
InChIInChI=1S/C27H33F2N3/c1-18-30-25-12-11-20(15-26(25)31-18)27-10-7-13-32(27)21-16-23(28)22(24(29)17-21)14-19-8-5-3-2-4-6-9-19/h11-12,15-17,19,27H,2-10,13-14H2,1H3,(H,30,31)/t27-/m1/s1
InChIKeyDHZJFRXVPVMWBC-HHHXNRCGSA-N
MW437.58 g/mol
LogP7.39
Rot. Bonds4

About 6-[(2R)-1-[4-(cyclooctylmethyl)-3,5-difluorophenyl]pyrrolidin-2-yl]-2-methyl-1H-benzimidazole

6-[(2R)-1-[4-(cyclooctylmethyl)-3,5-difluorophenyl]pyrrolidin-2-yl]-2-methyl-1H-benzimidazole (PubChem CID 126707423) has the molecular formula C27H33F2N3 and a molecular weight of 437.58 g/mol. Its IUPAC name is 6-[(2R)-1-[4-(cyclooctylmethyl)-3,5-difluorophenyl]pyrrolidin-2-yl]-2-methyl-1H-benzimidazole.

Molecular Properties

Compound Name6-[(2R)-1-[4-(cyclooctylmethyl)-3,5-difluorophenyl]pyrrolidin-2-yl]-2-methyl-1H-benzimidazole
PubChem CID126707423
Molecular FormulaC27H33F2N3
Molecular Weight437.58 g/mol
Exact Mass437.26
IUPAC Name6-[(2R)-1-[4-(cyclooctylmethyl)-3,5-difluorophenyl]pyrrolidin-2-yl]-2-methyl-1H-benzimidazole
SMILESCc1nc2ccc([C@H]3CCCN3c3cc(F)c(CC4CCCCCCC4)c(F)c3)cc2[nH]1
InChIInChI=1S/C27H33F2N3/c1-18-30-25-12-11-20(15-26(25)31-18)27-10-7-13-32(27)21-16-23(28)22(24(29)17-21)14-19-8-5-3-2-4-6-9-19/h11-12,15-17,19,27H,2-10,13-14H2,1H3,(H,30,31)/t27-/m1/s1
InChIKeyDHZJFRXVPVMWBC-HHHXNRCGSA-N
XLogP7.39
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.58
LogP ≤ 57.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-2-[(2S)-1-(2-methylpropyl)pyrrolidin-2-yl]-1H-benzimidazole
CID 137410788
(3R)-1-[(2S)-2-[6-[(2S)-1-(3-fluoro-4-piperidin-1-ylphenyl)pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 137410855
4-[(2-methyl-3H-benzimidazol-5-yl)methyl]cyclohexan-1-amine
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2-methyl-6-[4-(2-methyl-3H-benzimidazol-5-yl)cyclohex-2-en-1-yl]-1H-benzimidazole
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2-(cyclohexylmethyl)-6-methyl-1H-benzimidazole
CID 10082509
[2-(3-fluoro-4-methylphenyl)piperidin-1-yl]-[7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 67514630
2-[1-(2-methyl-3H-benzimidazole-5-carbonyl)piperidin-3-yl]acetic acid
CID 110095906
2-cyclohexyl-1-[2-[6-[(2R,5S)-5-[2-[1-(2-cyclohexylacetyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-(3,5-difluoro-4-piperidin-1-ylphenyl)-4,5-dimethylpyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]ethanone
CID 173002347
[2-[4-[[2-fluoro-4-[1-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carbonyl]piperidin-2-yl]phenyl]methyl]phenyl]azepan-1-yl]-[9-methyl-7-(2-methyl-3H-benzimidazol-5-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]methanone
CID 123513772
1-(4-fluorophenyl)-2-(4-methylphenyl)pyrrolidine
CID 159405630
[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 45170167
N-[[4-[2,3,5,6-tetrafluoro-4-(2-methyl-3H-benzimidazol-5-yl)phenyl]phenyl]methyl]cyclohexanamine
CID 175937999

Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-1-[4-(cyclooctylmethyl)-3,5-difluorophenyl]pyrrolidin-2-yl]-2-methyl-1H-benzimidazole?
The IUPAC name of 6-[(2R)-1-[4-(cyclooctylmethyl)-3,5-difluorophenyl]pyrrolidin-2-yl]-2-methyl-1H-benzimidazole (CID 126707423) is 6-[(2R)-1-[4-(cyclooctylmethyl)-3,5-difluorophenyl]pyrrolidin-2-yl]-2-methyl-1H-benzimidazole.
What is the SMILES notation for 6-[(2R)-1-[4-(cyclooctylmethyl)-3,5-difluorophenyl]pyrrolidin-2-yl]-2-methyl-1H-benzimidazole?
The canonical SMILES for 6-[(2R)-1-[4-(cyclooctylmethyl)-3,5-difluorophenyl]pyrrolidin-2-yl]-2-methyl-1H-benzimidazole is Cc1nc2ccc([C@H]3CCCN3c3cc(F)c(CC4CCCCCCC4)c(F)c3)cc2[nH]1.
What is the InChIKey of 6-[(2R)-1-[4-(cyclooctylmethyl)-3,5-difluorophenyl]pyrrolidin-2-yl]-2-methyl-1H-benzimidazole?
The InChIKey is DHZJFRXVPVMWBC-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H33F2N3/c1-18-30-25-12-11-20(15-26(25)31-18)27-10-7-13-32(27)21-16-23(28)22(24(29)17-21)14-19-8-5-3-2-4-6-9-19/h11-12,15-17,19,27H,2-10,13-14H2,1H3,(H,30,31)/t27-/m1/s1.
What are the key properties of 6-[(2R)-1-[4-(cyclooctylmethyl)-3,5-difluorophenyl]pyrrolidin-2-yl]-2-methyl-1H-benzimidazole?
6-[(2R)-1-[4-(cyclooctylmethyl)-3,5-difluorophenyl]pyrrolidin-2-yl]-2-methyl-1H-benzimidazole has a molecular weight of 437.58 g/mol, XLogP of 7.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-1-[4-(cyclooctylmethyl)-3,5-difluorophenyl]pyrrolidin-2-yl]-2-methyl-1H-benzimidazole is sourced from PubChem (CID 126707423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).