N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide

C19H16ClF3N4O — CID 70960774

IUPACN-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESC[C@H]1[C@@H](NC(=O)c2ccc(C(F)(F)F)cn2)CCN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H16ClF3N4O/c1-11-16(6-7-27(11)14-4-2-12(9-24)15(20)8-14)26-18(28)17-5-3-13(10-25-17)19(21,22)23/h2-5,8,10-11,16H,6-7H2,1H3,(H,26,28)/t11-,16-/m0/s1
InChIKeyOEWOGJGINBEOLV-ZBEGNZNMSA-N
MW408.81 g/mol
LogP4.02
Rot. Bonds3

About N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide

N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 70960774) has the molecular formula C19H16ClF3N4O and a molecular weight of 408.81 g/mol. Its IUPAC name is N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
PubChem CID70960774
Molecular FormulaC19H16ClF3N4O
Molecular Weight408.81 g/mol
Exact Mass408.10
IUPAC NameN-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide
SMILESC[C@H]1[C@@H](NC(=O)c2ccc(C(F)(F)F)cn2)CCN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C19H16ClF3N4O/c1-11-16(6-7-27(11)14-4-2-12(9-24)15(20)8-14)26-18(28)17-5-3-13(10-25-17)19(21,22)23/h2-5,8,10-11,16H,6-7H2,1H3,(H,26,28)/t11-,16-/m0/s1
InChIKeyOEWOGJGINBEOLV-ZBEGNZNMSA-N
XLogP4.02
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.81
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The IUPAC name of N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide (CID 70960774) is N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide.
What is the SMILES notation for N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The canonical SMILES for N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide is C[C@H]1[C@@H](NC(=O)c2ccc(C(F)(F)F)cn2)CCN1c1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide?
The InChIKey is OEWOGJGINBEOLV-ZBEGNZNMSA-N. The full InChI is InChI=1S/C19H16ClF3N4O/c1-11-16(6-7-27(11)14-4-2-12(9-24)15(20)8-14)26-18(28)17-5-3-13(10-25-17)19(21,22)23/h2-5,8,10-11,16H,6-7H2,1H3,(H,26,28)/t11-,16-/m0/s1.
What are the key properties of N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide?
N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 408.81 g/mol, XLogP of 4.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-1-(3-chloro-4-cyanophenyl)-2-methylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 70960774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).