(2S)-1-(4-fluorophenyl)sulfonyl-N-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]pyrrolidine-2-carboxamide

C24H22F4N4O3S — CID 91283893

About (2S)-1-(4-fluorophenyl)sulfonyl-N-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]pyrrolidine-2-carboxamide

(2S)-1-(4-fluorophenyl)sulfonyl-N-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 91283893) has the molecular formula C24H22F4N4O3S and a molecular weight of 522.52 g/mol. Its IUPAC name is (2S)-1-(4-fluorophenyl)sulfonyl-N-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(4-fluorophenyl)sulfonyl-N-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 91283893
• Molecular Formula: C24H22F4N4O3S
• Molecular Weight: 522.52 g/mol
• Exact Mass: 522.13
• IUPAC Name: (2S)-1-(4-fluorophenyl)sulfonyl-N-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]pyrrolidine-2-carboxamide
• SMILES: C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)ncn1
• InChI: InChI=1S/C24H22F4N4O3S/c1-15(20-13-21(30-14-29-20)16-4-6-17(7-5-16)24(26,27)28)31-23(33)22-3-2-12-32(22)36(34,35)19-10-8-18(25)9-11-19/h4-11,13-15,22H,2-3,12H2,1H3,(H,31,33)/t15-,22+/m1/s1
• InChIKey: FFIRQMPZBRGBFZ-QRQCRPRQSA-N
• XLogP: 4.33
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.52
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(4-fluorophenyl)sulfonyl-N-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]pyrrolidine-2-carboxamide (CID 91283893) is (2S)-1-(4-fluorophenyl)sulfonyl-N-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(4-fluorophenyl)sulfonyl-N-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(4-fluorophenyl)sulfonyl-N-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]pyrrolidine-2-carboxamide is C[C@@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1)c1cc(-c2ccc(C(F)(F)F)cc2)ncn1.

What is the InChIKey of (2S)-1-(4-fluorophenyl)sulfonyl-N-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is FFIRQMPZBRGBFZ-QRQCRPRQSA-N. The full InChI is InChI=1S/C24H22F4N4O3S/c1-15(20-13-21(30-14-29-20)16-4-6-17(7-5-16)24(26,27)28)31-23(33)22-3-2-12-32(22)36(34,35)19-10-8-18(25)9-11-19/h4-11,13-15,22H,2-3,12H2,1H3,(H,31,33)/t15-,22+/m1/s1.

What are the key properties of (2S)-1-(4-fluorophenyl)sulfonyl-N-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]pyrrolidine-2-carboxamide?

(2S)-1-(4-fluorophenyl)sulfonyl-N-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 522.52 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(4-fluorophenyl)sulfonyl-N-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91283893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).