N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-oxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

C23H18ClF2N5O3 — CID 146507806

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-oxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)ncn2[C@H]1CCOC1
InChIInChI=1S/C23H18ClF2N5O3/c24-23(25,26)34-18-3-1-16(2-4-18)30-22(32)14-7-19(15-9-27-12-28-10-15)21-20(8-14)29-13-31(21)17-5-6-33-11-17/h1-4,7-10,12-13,17H,5-6,11H2,(H,30,32)/t17-/m0/s1
InChIKeySPSDCHATWMDHKN-KRWDZBQOSA-N
MW485.88 g/mol
LogP4.87
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-oxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-oxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146507806) has the molecular formula C23H18ClF2N5O3 and a molecular weight of 485.88 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-oxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-oxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146507806
Molecular FormulaC23H18ClF2N5O3
Molecular Weight485.88 g/mol
Exact Mass485.11
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-oxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESO=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)ncn2[C@H]1CCOC1
InChIInChI=1S/C23H18ClF2N5O3/c24-23(25,26)34-18-3-1-16(2-4-18)30-22(32)14-7-19(15-9-27-12-28-10-15)21-20(8-14)29-13-31(21)17-5-6-33-11-17/h1-4,7-10,12-13,17H,5-6,11H2,(H,30,32)/t17-/m0/s1
InChIKeySPSDCHATWMDHKN-KRWDZBQOSA-N
XLogP4.87
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.88
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-oxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-oxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146507806) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-oxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-oxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-oxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is O=C(Nc1ccc(OC(F)(F)Cl)cc1)c1cc(-c2cncnc2)c2c(c1)ncn2[C@H]1CCOC1.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-oxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is SPSDCHATWMDHKN-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H18ClF2N5O3/c24-23(25,26)34-18-3-1-16(2-4-18)30-22(32)14-7-19(15-9-27-12-28-10-15)21-20(8-14)29-13-31(21)17-5-6-33-11-17/h1-4,7-10,12-13,17H,5-6,11H2,(H,30,32)/t17-/m0/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-oxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-oxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 485.88 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(3S)-oxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146507806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).