N-[2-(4-chlorophenyl)propyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide

C26H23ClF3N5O3S — CID 57334590

IUPACN-[2-(4-chlorophenyl)propyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESCC(CNC(=O)c1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C1)c1ccc(Cl)cc1
InChIInChI=1S/C26H23ClF3N5O3S/c1-16(17-6-8-18(27)9-7-17)13-33-25(36)20-14-32-23(12-31)34-24(20)35-11-10-19(15-35)39(37,38)22-5-3-2-4-21(22)26(28,29)30/h2-9,14,16,19H,10-11,13,15H2,1H3,(H,33,36)/t16?,19-/m0/s1
InChIKeyUJVPLWXQGKXZSK-CVMIBEPCSA-N
MW578.02 g/mol
LogP4.61
Rot. Bonds7

About N-[2-(4-chlorophenyl)propyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide

N-[2-(4-chlorophenyl)propyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 57334590) has the molecular formula C26H23ClF3N5O3S and a molecular weight of 578.02 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)propyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)propyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
PubChem CID57334590
Molecular FormulaC26H23ClF3N5O3S
Molecular Weight578.02 g/mol
Exact Mass577.12
IUPAC NameN-[2-(4-chlorophenyl)propyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESCC(CNC(=O)c1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C1)c1ccc(Cl)cc1
InChIInChI=1S/C26H23ClF3N5O3S/c1-16(17-6-8-18(27)9-7-17)13-33-25(36)20-14-32-23(12-31)34-24(20)35-11-10-19(15-35)39(37,38)22-5-3-2-4-21(22)26(28,29)30/h2-9,14,16,19H,10-11,13,15H2,1H3,(H,33,36)/t16?,19-/m0/s1
InChIKeyUJVPLWXQGKXZSK-CVMIBEPCSA-N
XLogP4.61
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.02
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)propyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)propyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 57334590) is N-[2-(4-chlorophenyl)propyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)propyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)propyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide is CC(CNC(=O)c1cnc(C#N)nc1N1CC[C@H](S(=O)(=O)c2ccccc2C(F)(F)F)C1)c1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)propyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is UJVPLWXQGKXZSK-CVMIBEPCSA-N. The full InChI is InChI=1S/C26H23ClF3N5O3S/c1-16(17-6-8-18(27)9-7-17)13-33-25(36)20-14-32-23(12-31)34-24(20)35-11-10-19(15-35)39(37,38)22-5-3-2-4-21(22)26(28,29)30/h2-9,14,16,19H,10-11,13,15H2,1H3,(H,33,36)/t16?,19-/m0/s1.
What are the key properties of N-[2-(4-chlorophenyl)propyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
N-[2-(4-chlorophenyl)propyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 578.02 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)propyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 57334590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).