(3R)-N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-(4-fluorophenyl)propanamide

C30H32ClF4N3O4S — CID 59792308

About (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-(4-fluorophenyl)propanamide

(3R)-N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-(4-fluorophenyl)propanamide (PubChem CID 59792308) has the molecular formula C30H32ClF4N3O4S and a molecular weight of 642.12 g/mol. Its IUPAC name is (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-(4-fluorophenyl)propanamide.

Molecular Properties

• Compound Name: (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-(4-fluorophenyl)propanamide
• PubChem CID: 59792308
• Molecular Formula: C30H32ClF4N3O4S
• Molecular Weight: 642.12 g/mol
• Exact Mass: 641.17
• IUPAC Name: (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-(4-fluorophenyl)propanamide
• SMILES: CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)c1ccc(F)cc1
• InChI: InChI=1S/C30H32ClF4N3O4S/c1-29(2,3)36-17-18-4-10-22-24(12-13-42-26(22)14-18)37-28(39)16-25(19-5-8-21(32)9-6-19)38-43(40,41)27-15-20(30(33,34)35)7-11-23(27)31/h4-11,14-15,24-25,36,38H,12-13,16-17H2,1-3H3,(H,37,39)/t24-,25-/m1/s1
• InChIKey: FTVWJWHMNNWSFF-JWQCQUIFSA-N
• XLogP: 6.44
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.12
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-(4-fluorophenyl)propanamide?

The IUPAC name of (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-(4-fluorophenyl)propanamide (CID 59792308) is (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-(4-fluorophenyl)propanamide.

What is the SMILES notation for (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-(4-fluorophenyl)propanamide?

The canonical SMILES for (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-(4-fluorophenyl)propanamide is CC(C)(C)NCc1ccc2c(c1)OCC[C@H]2NC(=O)C[C@@H](NS(=O)(=O)c1cc(C(F)(F)F)ccc1Cl)c1ccc(F)cc1.

What is the InChIKey of (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-(4-fluorophenyl)propanamide?

The InChIKey is FTVWJWHMNNWSFF-JWQCQUIFSA-N. The full InChI is InChI=1S/C30H32ClF4N3O4S/c1-29(2,3)36-17-18-4-10-22-24(12-13-42-26(22)14-18)37-28(39)16-25(19-5-8-21(32)9-6-19)38-43(40,41)27-15-20(30(33,34)35)7-11-23(27)31/h4-11,14-15,24-25,36,38H,12-13,16-17H2,1-3H3,(H,37,39)/t24-,25-/m1/s1.

What are the key properties of (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-(4-fluorophenyl)propanamide?

(3R)-N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-(4-fluorophenyl)propanamide has a molecular weight of 642.12 g/mol, XLogP of 6.44, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-3,4-dihydro-2H-chromen-4-yl]-3-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]-3-(4-fluorophenyl)propanamide is sourced from PubChem (CID 59792308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).