N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R,3R)-2-methyloxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

C24H20ClF2N5O3 — CID 146507826

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R,3R)-2-methyloxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESC[C@H]1OCC[C@H]1n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C24H20ClF2N5O3/c1-14-21(6-7-34-14)32-13-30-20-9-15(8-19(22(20)32)16-10-28-12-29-11-16)23(33)31-17-2-4-18(5-3-17)35-24(25,26)27/h2-5,8-14,21H,6-7H2,1H3,(H,31,33)/t14-,21-/m1/s1
InChIKeyXOSXTEJCPXIBOV-SPLOXXLWSA-N
MW499.91 g/mol
LogP5.26
Rot. Bonds6

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R,3R)-2-methyloxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R,3R)-2-methyloxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146507826) has the molecular formula C24H20ClF2N5O3 and a molecular weight of 499.91 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R,3R)-2-methyloxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R,3R)-2-methyloxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146507826
Molecular FormulaC24H20ClF2N5O3
Molecular Weight499.91 g/mol
Exact Mass499.12
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R,3R)-2-methyloxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESC[C@H]1OCC[C@H]1n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C24H20ClF2N5O3/c1-14-21(6-7-34-14)32-13-30-20-9-15(8-19(22(20)32)16-10-28-12-29-11-16)23(33)31-17-2-4-18(5-3-17)35-24(25,26)27/h2-5,8-14,21H,6-7H2,1H3,(H,31,33)/t14-,21-/m1/s1
InChIKeyXOSXTEJCPXIBOV-SPLOXXLWSA-N
XLogP5.26
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.91
LogP ≤ 55.26
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-[(2R,3R)-2-methyloxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R,3R)-2-methyloxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146507826) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R,3R)-2-methyloxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R,3R)-2-methyloxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R,3R)-2-methyloxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is C[C@H]1OCC[C@H]1n1cnc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R,3R)-2-methyloxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is XOSXTEJCPXIBOV-SPLOXXLWSA-N. The full InChI is InChI=1S/C24H20ClF2N5O3/c1-14-21(6-7-34-14)32-13-30-20-9-15(8-19(22(20)32)16-10-28-12-29-11-16)23(33)31-17-2-4-18(5-3-17)35-24(25,26)27/h2-5,8-14,21H,6-7H2,1H3,(H,31,33)/t14-,21-/m1/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R,3R)-2-methyloxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-[(2R,3R)-2-methyloxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 499.91 g/mol, XLogP of 5.26, 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-[(2R,3R)-2-methyloxolan-3-yl]-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146507826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).