(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]piperidin-2-one

C29H31F2N5O2 — CID 177374587

IUPAC(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]piperidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(C)CC1
InChIInChI=1S/C29H31F2N5O2/c1-17-28(18(2)38-33-17)19-7-10-25-24(15-19)32-29(36(25)20-11-13-34(3)14-12-20)26-5-4-6-27(37)35(26)21-8-9-22(30)23(31)16-21/h7-10,15-16,20,26H,4-6,11-14H2,1-3H3/t26-/m0/s1
InChIKeyPDAISGIUGURCID-SANMLTNESA-N
MW519.60 g/mol
LogP6.11
Rot. Bonds4

About (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]piperidin-2-one

(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]piperidin-2-one (PubChem CID 177374587) has the molecular formula C29H31F2N5O2 and a molecular weight of 519.60 g/mol. Its IUPAC name is (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]piperidin-2-one.

Molecular Properties

Compound Name(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]piperidin-2-one
PubChem CID177374587
Molecular FormulaC29H31F2N5O2
Molecular Weight519.60 g/mol
Exact Mass519.24
IUPAC Name(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]piperidin-2-one
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(C)CC1
InChIInChI=1S/C29H31F2N5O2/c1-17-28(18(2)38-33-17)19-7-10-25-24(15-19)32-29(36(25)20-11-13-34(3)14-12-20)26-5-4-6-27(37)35(26)21-8-9-22(30)23(31)16-21/h7-10,15-16,20,26H,4-6,11-14H2,1-3H3/t26-/m0/s1
InChIKeyPDAISGIUGURCID-SANMLTNESA-N
XLogP6.11
TPSA67.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.60
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]piperidin-2-one?
The IUPAC name of (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]piperidin-2-one (CID 177374587) is (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]piperidin-2-one.
What is the SMILES notation for (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]piperidin-2-one?
The canonical SMILES for (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]piperidin-2-one is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(C)CC1.
What is the InChIKey of (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]piperidin-2-one?
The InChIKey is PDAISGIUGURCID-SANMLTNESA-N. The full InChI is InChI=1S/C29H31F2N5O2/c1-17-28(18(2)38-33-17)19-7-10-25-24(15-19)32-29(36(25)20-11-13-34(3)14-12-20)26-5-4-6-27(37)35(26)21-8-9-22(30)23(31)16-21/h7-10,15-16,20,26H,4-6,11-14H2,1-3H3/t26-/m0/s1.
What are the key properties of (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]piperidin-2-one?
(6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]piperidin-2-one has a molecular weight of 519.60 g/mol, XLogP of 6.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-1-(3,4-difluorophenyl)-6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpiperidin-4-yl)benzimidazol-2-yl]piperidin-2-one is sourced from PubChem (CID 177374587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).