1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenoxy]benzimidazole-5-carboxamide

C27H25F3N4O5S — CID 126555725

IUPAC1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenoxy]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(Oc2ccc(C(F)(F)F)cc2)n3C2CC2)nc1
InChIInChI=1S/C27H25F3N4O5S/c1-2-40(37,38)20-10-11-21(31-14-20)23(15-35)32-25(36)16-3-12-24-22(13-16)33-26(34(24)18-6-7-18)39-19-8-4-17(5-9-19)27(28,29)30/h3-5,8-14,18,23,35H,2,6-7,15H2,1H3,(H,32,36)/t23-/m0/s1
InChIKeyGLCKTEYNDNNBID-QHCPKHFHSA-N
MW574.58 g/mol
LogP4.83
Rot. Bonds9

About 1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenoxy]benzimidazole-5-carboxamide

1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenoxy]benzimidazole-5-carboxamide (PubChem CID 126555725) has the molecular formula C27H25F3N4O5S and a molecular weight of 574.58 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenoxy]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenoxy]benzimidazole-5-carboxamide
PubChem CID126555725
Molecular FormulaC27H25F3N4O5S
Molecular Weight574.58 g/mol
Exact Mass574.15
IUPAC Name1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenoxy]benzimidazole-5-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(Oc2ccc(C(F)(F)F)cc2)n3C2CC2)nc1
InChIInChI=1S/C27H25F3N4O5S/c1-2-40(37,38)20-10-11-21(31-14-20)23(15-35)32-25(36)16-3-12-24-22(13-16)33-26(34(24)18-6-7-18)39-19-8-4-17(5-9-19)27(28,29)30/h3-5,8-14,18,23,35H,2,6-7,15H2,1H3,(H,32,36)/t23-/m0/s1
InChIKeyGLCKTEYNDNNBID-QHCPKHFHSA-N
XLogP4.83
TPSA123.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.58
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenoxy]benzimidazole-5-carboxamide?
The IUPAC name of 1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenoxy]benzimidazole-5-carboxamide (CID 126555725) is 1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenoxy]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenoxy]benzimidazole-5-carboxamide?
The canonical SMILES for 1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenoxy]benzimidazole-5-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc3c(c2)nc(Oc2ccc(C(F)(F)F)cc2)n3C2CC2)nc1.
What is the InChIKey of 1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenoxy]benzimidazole-5-carboxamide?
The InChIKey is GLCKTEYNDNNBID-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H25F3N4O5S/c1-2-40(37,38)20-10-11-21(31-14-20)23(15-35)32-25(36)16-3-12-24-22(13-16)33-26(34(24)18-6-7-18)39-19-8-4-17(5-9-19)27(28,29)30/h3-5,8-14,18,23,35H,2,6-7,15H2,1H3,(H,32,36)/t23-/m0/s1.
What are the key properties of 1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenoxy]benzimidazole-5-carboxamide?
1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenoxy]benzimidazole-5-carboxamide has a molecular weight of 574.58 g/mol, XLogP of 4.83, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(1R)-1-(5-ethylsulfonyl-2-pyridinyl)-2-hydroxyethyl]-2-[4-(trifluoromethyl)phenoxy]benzimidazole-5-carboxamide is sourced from PubChem (CID 126555725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).