5-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

C26H32ClF2N5O3 — CID 135385847

IUPAC5-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESC[C@@H]1CN(C(=O)c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)C[C@H](C)C1(F)F
InChIInChI=1S/C26H32ClF2N5O3/c1-15-13-33(14-16(2)26(15,28)29)23(35)20-11-19(18(27)12-30-20)31-17-6-7-21-22(10-17)34(24(36)32(21)5)9-8-25(3,4)37/h6-7,10-12,15-16,37H,8-9,13-14H2,1-5H3,(H,30,31)/t15-,16+
InChIKeyCEGCVFJYIVHEMV-IYBDPMFKSA-N
MW536.02 g/mol
LogP4.66
Rot. Bonds6

About 5-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one

5-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (PubChem CID 135385847) has the molecular formula C26H32ClF2N5O3 and a molecular weight of 536.02 g/mol. Its IUPAC name is 5-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
PubChem CID135385847
Molecular FormulaC26H32ClF2N5O3
Molecular Weight536.02 g/mol
Exact Mass535.22
IUPAC Name5-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one
SMILESC[C@@H]1CN(C(=O)c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)C[C@H](C)C1(F)F
InChIInChI=1S/C26H32ClF2N5O3/c1-15-13-33(14-16(2)26(15,28)29)23(35)20-11-19(18(27)12-30-20)31-17-6-7-21-22(10-17)34(24(36)32(21)5)9-8-25(3,4)37/h6-7,10-12,15-16,37H,8-9,13-14H2,1-5H3,(H,30,31)/t15-,16+
InChIKeyCEGCVFJYIVHEMV-IYBDPMFKSA-N
XLogP4.66
TPSA92.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.02
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 5-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The IUPAC name of 5-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one (CID 135385847) is 5-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The canonical SMILES for 5-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is C[C@@H]1CN(C(=O)c2cc(Nc3ccc4c(c3)n(CCC(C)(C)O)c(=O)n4C)c(Cl)cn2)C[C@H](C)C1(F)F.
What is the InChIKey of 5-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
The InChIKey is CEGCVFJYIVHEMV-IYBDPMFKSA-N. The full InChI is InChI=1S/C26H32ClF2N5O3/c1-15-13-33(14-16(2)26(15,28)29)23(35)20-11-19(18(27)12-30-20)31-17-6-7-21-22(10-17)34(24(36)32(21)5)9-8-25(3,4)37/h6-7,10-12,15-16,37H,8-9,13-14H2,1-5H3,(H,30,31)/t15-,16+.
What are the key properties of 5-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one?
5-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one has a molecular weight of 536.02 g/mol, XLogP of 4.66, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-chloro-2-[(3S,5R)-4,4-difluoro-3,5-dimethylpiperidine-1-carbonyl]-4-pyridinyl]amino]-3-(3-hydroxy-3-methylbutyl)-1-methylbenzimidazol-2-one is sourced from PubChem (CID 135385847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).