[4-(3-cyclodecyl-1-methyl-2H-benzimidazol-5-yl)-2-fluorophenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone

C34H45FN4O3 — CID 139377588

IUPAC[4-(3-cyclodecyl-1-methyl-2H-benzimidazol-5-yl)-2-fluorophenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(-c3ccc4c(c3)N(C3CCCCCCCCC3)CN4C)cc2F)CCN1C(=O)C1(O)CC1
InChIInChI=1S/C34H45FN4O3/c1-24-22-37(18-19-38(24)33(41)34(42)16-17-34)32(40)28-14-12-25(20-29(28)35)26-13-15-30-31(21-26)39(23-36(30)2)27-10-8-6-4-3-5-7-9-11-27/h12-15,20-21,24,27,42H,3-11,16-19,22-23H2,1-2H3/t24-/m0/s1
InChIKeyLYPXDCXQWXLUSA-DEOSSOPVSA-N
MW576.76 g/mol
LogP5.80
Rot. Bonds4

About [4-(3-cyclodecyl-1-methyl-2H-benzimidazol-5-yl)-2-fluorophenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone

[4-(3-cyclodecyl-1-methyl-2H-benzimidazol-5-yl)-2-fluorophenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone (PubChem CID 139377588) has the molecular formula C34H45FN4O3 and a molecular weight of 576.76 g/mol. Its IUPAC name is [4-(3-cyclodecyl-1-methyl-2H-benzimidazol-5-yl)-2-fluorophenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-(3-cyclodecyl-1-methyl-2H-benzimidazol-5-yl)-2-fluorophenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone
PubChem CID139377588
Molecular FormulaC34H45FN4O3
Molecular Weight576.76 g/mol
Exact Mass576.35
IUPAC Name[4-(3-cyclodecyl-1-methyl-2H-benzimidazol-5-yl)-2-fluorophenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(-c3ccc4c(c3)N(C3CCCCCCCCC3)CN4C)cc2F)CCN1C(=O)C1(O)CC1
InChIInChI=1S/C34H45FN4O3/c1-24-22-37(18-19-38(24)33(41)34(42)16-17-34)32(40)28-14-12-25(20-29(28)35)26-13-15-30-31(21-26)39(23-36(30)2)27-10-8-6-4-3-5-7-9-11-27/h12-15,20-21,24,27,42H,3-11,16-19,22-23H2,1-2H3/t24-/m0/s1
InChIKeyLYPXDCXQWXLUSA-DEOSSOPVSA-N
XLogP5.80
TPSA67.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.76
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-(3-cyclodecyl-1-methyl-2H-benzimidazol-5-yl)-2-fluorophenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone with MolForge

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Related Compounds

[4-[3-(5-amino-2-cyclononyl-1,2-oxazolidin-3-yl)phenyl]-2-fluorophenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 146244634
[4-(6-fluoro-3-methyl-2H-1,3-benzoxazol-2-yl)phenyl]-[(3R)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone
CID 118639737
[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]-[4-(1-hydroxycyclopropanecarbonyl)piperazin-1-yl]methanone
CID 118621873
[4-(1-aminocyclobutanecarbonyl)piperazin-1-yl]-[2-fluoro-4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone
CID 118639685
(4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 55215467
[4-(1-aminocyclopropanecarbonyl)piperazin-1-yl]-[2-fluoro-4-(1-methyl-2,3-dihydrobenzimidazol-5-yl)phenyl]methanone
CID 118639745
[4-(6-chloro-1,3-benzoxazol-2-yl)phenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone;[4-(6-fluoro-1,3-benzoxazol-2-yl)phenyl]-[(3R)-4-[1-(1-hydroxycyclopropyl)ethenyl]-3-methylpiperazin-1-yl]methanone;[2-fluoro-4-(1-methylbenzimidazol-5-yl)phenyl]-[(3S)-3-methyl-4-(1-methylcyclopropanecarbonyl)piperazin-1-yl]methanone;[2-fluoro-4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone;[(3R,5S)-4-(1-hydroxycyclopropanecarbonyl)-3,5-dimethylpiperazin-1-yl]-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanone;[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]methanone
CID 157300546
[2-fluoro-4-(4-fluorophenyl)phenyl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119488820
[3-(1-aminoethyl)piperidin-1-yl]-[2-fluoro-4-(4-methylphenyl)phenyl]methanone;hydrochloride
CID 119593064
3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl-(2,4-difluorophenyl)methanone
CID 45147487
(3R)-1-[2-fluoro-4-(4-methoxyphenyl)benzoyl]pyrrolidine-3-carboxamide
CID 95760054
1-[2-fluoro-4-(4-fluorophenyl)benzoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118292

Frequently Asked Questions

What is the IUPAC name of [4-(3-cyclodecyl-1-methyl-2H-benzimidazol-5-yl)-2-fluorophenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone?
The IUPAC name of [4-(3-cyclodecyl-1-methyl-2H-benzimidazol-5-yl)-2-fluorophenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone (CID 139377588) is [4-(3-cyclodecyl-1-methyl-2H-benzimidazol-5-yl)-2-fluorophenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [4-(3-cyclodecyl-1-methyl-2H-benzimidazol-5-yl)-2-fluorophenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone?
The canonical SMILES for [4-(3-cyclodecyl-1-methyl-2H-benzimidazol-5-yl)-2-fluorophenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone is C[C@H]1CN(C(=O)c2ccc(-c3ccc4c(c3)N(C3CCCCCCCCC3)CN4C)cc2F)CCN1C(=O)C1(O)CC1.
What is the InChIKey of [4-(3-cyclodecyl-1-methyl-2H-benzimidazol-5-yl)-2-fluorophenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone?
The InChIKey is LYPXDCXQWXLUSA-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H45FN4O3/c1-24-22-37(18-19-38(24)33(41)34(42)16-17-34)32(40)28-14-12-25(20-29(28)35)26-13-15-30-31(21-26)39(23-36(30)2)27-10-8-6-4-3-5-7-9-11-27/h12-15,20-21,24,27,42H,3-11,16-19,22-23H2,1-2H3/t24-/m0/s1.
What are the key properties of [4-(3-cyclodecyl-1-methyl-2H-benzimidazol-5-yl)-2-fluorophenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone?
[4-(3-cyclodecyl-1-methyl-2H-benzimidazol-5-yl)-2-fluorophenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone has a molecular weight of 576.76 g/mol, XLogP of 5.80, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-cyclodecyl-1-methyl-2H-benzimidazol-5-yl)-2-fluorophenyl]-[(3S)-4-(1-hydroxycyclopropanecarbonyl)-3-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 139377588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).