N-[4-[chloro(difluoro)methoxy]phenyl]-2-(oxan-4-yl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

C27H26ClF2N5O3 — CID 146507904

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-2-(oxan-4-yl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1c(C2CCOCC2)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C27H26ClF2N5O3/c1-16(2)35-24-22(19-13-31-15-32-14-19)11-18(12-23(24)34-25(35)17-7-9-37-10-8-17)26(36)33-20-3-5-21(6-4-20)38-27(28,29)30/h3-6,11-17H,7-10H2,1-2H3,(H,33,36)
InChIKeyUKAUYZXLBZKMGN-UHFFFAOYSA-N
MW541.99 g/mol
LogP6.39
Rot. Bonds7

About N-[4-[chloro(difluoro)methoxy]phenyl]-2-(oxan-4-yl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-2-(oxan-4-yl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (PubChem CID 146507904) has the molecular formula C27H26ClF2N5O3 and a molecular weight of 541.99 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(oxan-4-yl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(oxan-4-yl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
PubChem CID146507904
Molecular FormulaC27H26ClF2N5O3
Molecular Weight541.99 g/mol
Exact Mass541.17
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-2-(oxan-4-yl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide
SMILESCC(C)n1c(C2CCOCC2)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21
InChIInChI=1S/C27H26ClF2N5O3/c1-16(2)35-24-22(19-13-31-15-32-14-19)11-18(12-23(24)34-25(35)17-7-9-37-10-8-17)26(36)33-20-3-5-21(6-4-20)38-27(28,29)30/h3-6,11-17H,7-10H2,1-2H3,(H,33,36)
InChIKeyUKAUYZXLBZKMGN-UHFFFAOYSA-N
XLogP6.39
TPSA91.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.99
LogP ≤ 56.39
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]-2-(oxan-4-yl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(oxan-4-yl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide (CID 146507904) is N-[4-[chloro(difluoro)methoxy]phenyl]-2-(oxan-4-yl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(oxan-4-yl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-2-(oxan-4-yl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is CC(C)n1c(C2CCOCC2)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cncnc3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(oxan-4-yl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
The InChIKey is UKAUYZXLBZKMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N5O3/c1-16(2)35-24-22(19-13-31-15-32-14-19)11-18(12-23(24)34-25(35)17-7-9-37-10-8-17)26(36)33-20-3-5-21(6-4-20)38-27(28,29)30/h3-6,11-17H,7-10H2,1-2H3,(H,33,36).
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-2-(oxan-4-yl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-2-(oxan-4-yl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide has a molecular weight of 541.99 g/mol, XLogP of 6.39, 7 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]-2-(oxan-4-yl)-1-propan-2-yl-7-pyrimidin-5-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146507904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).