N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide

C27H28F3N3O4S — CID 146298000

IUPACN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CCC(c4ccc(C(F)(F)F)cc4)C3)nc2)cc1
InChIInChI=1S/C27H28F3N3O4S/c1-2-38(36,37)23-10-5-19(6-11-23)24(17-34)32-26(35)20-7-12-25(31-15-20)33-14-13-21(16-33)18-3-8-22(9-4-18)27(28,29)30/h3-12,15,21,24,34H,2,13-14,16-17H2,1H3,(H,32,35)/t21?,24-/m0/s1
InChIKeyJQAUQMVAWDDFLS-FHZUCYEKSA-N
MW547.60 g/mol
LogP4.35
Rot. Bonds8

About N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide

N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 146298000) has the molecular formula C27H28F3N3O4S and a molecular weight of 547.60 g/mol. Its IUPAC name is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
PubChem CID146298000
Molecular FormulaC27H28F3N3O4S
Molecular Weight547.60 g/mol
Exact Mass547.18
IUPAC NameN-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CCC(c4ccc(C(F)(F)F)cc4)C3)nc2)cc1
InChIInChI=1S/C27H28F3N3O4S/c1-2-38(36,37)23-10-5-19(6-11-23)24(17-34)32-26(35)20-7-12-25(31-15-20)33-14-13-21(16-33)18-3-8-22(9-4-18)27(28,29)30/h3-12,15,21,24,34H,2,13-14,16-17H2,1H3,(H,32,35)/t21?,24-/m0/s1
InChIKeyJQAUQMVAWDDFLS-FHZUCYEKSA-N
XLogP4.35
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.60
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?
The IUPAC name of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide (CID 146298000) is N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide is CCS(=O)(=O)c1ccc([C@H](CO)NC(=O)c2ccc(N3CCC(c4ccc(C(F)(F)F)cc4)C3)nc2)cc1.
What is the InChIKey of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?
The InChIKey is JQAUQMVAWDDFLS-FHZUCYEKSA-N. The full InChI is InChI=1S/C27H28F3N3O4S/c1-2-38(36,37)23-10-5-19(6-11-23)24(17-34)32-26(35)20-7-12-25(31-15-20)33-14-13-21(16-33)18-3-8-22(9-4-18)27(28,29)30/h3-12,15,21,24,34H,2,13-14,16-17H2,1H3,(H,32,35)/t21?,24-/m0/s1.
What are the key properties of N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide?
N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 547.60 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]-6-[3-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 146298000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).