(4S)-6-fluoro-N-pyrimidin-4-yl-4-[(2R,4S)-2-pyrimidin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfonamide

C23H22F4N6O3S — CID 155537263

About (4S)-6-fluoro-N-pyrimidin-4-yl-4-[(2R,4S)-2-pyrimidin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfonamide

(4S)-6-fluoro-N-pyrimidin-4-yl-4-[(2R,4S)-2-pyrimidin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfonamide (PubChem CID 155537263) has the molecular formula C23H22F4N6O3S and a molecular weight of 538.53 g/mol. Its IUPAC name is (4S)-6-fluoro-N-pyrimidin-4-yl-4-[(2R,4S)-2-pyrimidin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfonamide.

Molecular Properties

• Compound Name: (4S)-6-fluoro-N-pyrimidin-4-yl-4-[(2R,4S)-2-pyrimidin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfonamide
• PubChem CID: 155537263
• Molecular Formula: C23H22F4N6O3S
• Molecular Weight: 538.53 g/mol
• Exact Mass: 538.14
• IUPAC Name: (4S)-6-fluoro-N-pyrimidin-4-yl-4-[(2R,4S)-2-pyrimidin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfonamide
• SMILES: O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccncn1)CCO2
• InChI: InChI=1S/C23H22F4N6O3S/c24-16-10-15-18(33-7-3-14(23(25,26)27)9-19(33)17-1-5-28-12-30-17)4-8-36-20(15)11-21(16)37(34,35)32-22-2-6-29-13-31-22/h1-2,5-6,10-14,18-19H,3-4,7-9H2,(H,29,31,32)/t14-,18-,19+/m0/s1
• InChIKey: ITZIMCKJLBBJCW-ZOCIIQOWSA-N
• XLogP: 4.05
• TPSA: 110.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.53
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S)-6-fluoro-N-pyrimidin-4-yl-4-[(2R,4S)-2-pyrimidin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfonamide?

The IUPAC name of (4S)-6-fluoro-N-pyrimidin-4-yl-4-[(2R,4S)-2-pyrimidin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfonamide (CID 155537263) is (4S)-6-fluoro-N-pyrimidin-4-yl-4-[(2R,4S)-2-pyrimidin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfonamide.

What is the SMILES notation for (4S)-6-fluoro-N-pyrimidin-4-yl-4-[(2R,4S)-2-pyrimidin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfonamide?

The canonical SMILES for (4S)-6-fluoro-N-pyrimidin-4-yl-4-[(2R,4S)-2-pyrimidin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfonamide is O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1ccncn1)CCO2.

What is the InChIKey of (4S)-6-fluoro-N-pyrimidin-4-yl-4-[(2R,4S)-2-pyrimidin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfonamide?

The InChIKey is ITZIMCKJLBBJCW-ZOCIIQOWSA-N. The full InChI is InChI=1S/C23H22F4N6O3S/c24-16-10-15-18(33-7-3-14(23(25,26)27)9-19(33)17-1-5-28-12-30-17)4-8-36-20(15)11-21(16)37(34,35)32-22-2-6-29-13-31-22/h1-2,5-6,10-14,18-19H,3-4,7-9H2,(H,29,31,32)/t14-,18-,19+/m0/s1.

What are the key properties of (4S)-6-fluoro-N-pyrimidin-4-yl-4-[(2R,4S)-2-pyrimidin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfonamide?

(4S)-6-fluoro-N-pyrimidin-4-yl-4-[(2R,4S)-2-pyrimidin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfonamide has a molecular weight of 538.53 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-6-fluoro-N-pyrimidin-4-yl-4-[(2R,4S)-2-pyrimidin-4-yl-4-(trifluoromethyl)piperidin-1-yl]-3,4-dihydro-2H-chromene-7-sulfonamide is sourced from PubChem (CID 155537263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).