6-chloro-3-[(3S,4S)-1-[7,7-difluoro-7-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)heptanoyl]-3-methylpiperidin-4-yl]-1H-benzimidazol-2-one

C31H32ClF2N5O3 — CID 174342401

IUPAC6-chloro-3-[(3S,4S)-1-[7,7-difluoro-7-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)heptanoyl]-3-methylpiperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1nc(C(F)(F)CCCCCC(=O)N2CC[C@H](n3c(=O)[nH]c4cc(Cl)ccc43)[C@@H](C)C2)nc2c1oc1ccccc12
InChIInChI=1S/C31H32ClF2N5O3/c1-18-17-38(15-13-23(18)39-24-12-11-20(32)16-22(24)36-30(39)41)26(40)10-4-3-7-14-31(33,34)29-35-19(2)28-27(37-29)21-8-5-6-9-25(21)42-28/h5-6,8-9,11-12,16,18,23H,3-4,7,10,13-15,17H2,1-2H3,(H,36,41)/t18-,23-/m0/s1
InChIKeyNBPHIWQAJFYLGR-MBSDFSHPSA-N
MW596.08 g/mol
LogP7.13
Rot. Bonds8

About 6-chloro-3-[(3S,4S)-1-[7,7-difluoro-7-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)heptanoyl]-3-methylpiperidin-4-yl]-1H-benzimidazol-2-one

6-chloro-3-[(3S,4S)-1-[7,7-difluoro-7-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)heptanoyl]-3-methylpiperidin-4-yl]-1H-benzimidazol-2-one (PubChem CID 174342401) has the molecular formula C31H32ClF2N5O3 and a molecular weight of 596.08 g/mol. Its IUPAC name is 6-chloro-3-[(3S,4S)-1-[7,7-difluoro-7-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)heptanoyl]-3-methylpiperidin-4-yl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name6-chloro-3-[(3S,4S)-1-[7,7-difluoro-7-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)heptanoyl]-3-methylpiperidin-4-yl]-1H-benzimidazol-2-one
PubChem CID174342401
Molecular FormulaC31H32ClF2N5O3
Molecular Weight596.08 g/mol
Exact Mass595.22
IUPAC Name6-chloro-3-[(3S,4S)-1-[7,7-difluoro-7-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)heptanoyl]-3-methylpiperidin-4-yl]-1H-benzimidazol-2-one
SMILESCc1nc(C(F)(F)CCCCCC(=O)N2CC[C@H](n3c(=O)[nH]c4cc(Cl)ccc43)[C@@H](C)C2)nc2c1oc1ccccc12
InChIInChI=1S/C31H32ClF2N5O3/c1-18-17-38(15-13-23(18)39-24-12-11-20(32)16-22(24)36-30(39)41)26(40)10-4-3-7-14-31(33,34)29-35-19(2)28-27(37-29)21-8-5-6-9-25(21)42-28/h5-6,8-9,11-12,16,18,23H,3-4,7,10,13-15,17H2,1-2H3,(H,36,41)/t18-,23-/m0/s1
InChIKeyNBPHIWQAJFYLGR-MBSDFSHPSA-N
XLogP7.13
TPSA97.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.08
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(3S,4S)-1-[7,7-difluoro-7-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)heptanoyl]-3-methylpiperidin-4-yl]-1H-benzimidazol-2-one?
The IUPAC name of 6-chloro-3-[(3S,4S)-1-[7,7-difluoro-7-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)heptanoyl]-3-methylpiperidin-4-yl]-1H-benzimidazol-2-one (CID 174342401) is 6-chloro-3-[(3S,4S)-1-[7,7-difluoro-7-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)heptanoyl]-3-methylpiperidin-4-yl]-1H-benzimidazol-2-one.
What is the SMILES notation for 6-chloro-3-[(3S,4S)-1-[7,7-difluoro-7-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)heptanoyl]-3-methylpiperidin-4-yl]-1H-benzimidazol-2-one?
The canonical SMILES for 6-chloro-3-[(3S,4S)-1-[7,7-difluoro-7-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)heptanoyl]-3-methylpiperidin-4-yl]-1H-benzimidazol-2-one is Cc1nc(C(F)(F)CCCCCC(=O)N2CC[C@H](n3c(=O)[nH]c4cc(Cl)ccc43)[C@@H](C)C2)nc2c1oc1ccccc12.
What is the InChIKey of 6-chloro-3-[(3S,4S)-1-[7,7-difluoro-7-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)heptanoyl]-3-methylpiperidin-4-yl]-1H-benzimidazol-2-one?
The InChIKey is NBPHIWQAJFYLGR-MBSDFSHPSA-N. The full InChI is InChI=1S/C31H32ClF2N5O3/c1-18-17-38(15-13-23(18)39-24-12-11-20(32)16-22(24)36-30(39)41)26(40)10-4-3-7-14-31(33,34)29-35-19(2)28-27(37-29)21-8-5-6-9-25(21)42-28/h5-6,8-9,11-12,16,18,23H,3-4,7,10,13-15,17H2,1-2H3,(H,36,41)/t18-,23-/m0/s1.
What are the key properties of 6-chloro-3-[(3S,4S)-1-[7,7-difluoro-7-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)heptanoyl]-3-methylpiperidin-4-yl]-1H-benzimidazol-2-one?
6-chloro-3-[(3S,4S)-1-[7,7-difluoro-7-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)heptanoyl]-3-methylpiperidin-4-yl]-1H-benzimidazol-2-one has a molecular weight of 596.08 g/mol, XLogP of 7.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(3S,4S)-1-[7,7-difluoro-7-(4-methyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)heptanoyl]-3-methylpiperidin-4-yl]-1H-benzimidazol-2-one is sourced from PubChem (CID 174342401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).