(3R)-N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

C30H33ClF3N3O4S — CID 59792118

About (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

(3R)-N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (PubChem CID 59792118) has the molecular formula C30H33ClF3N3O4S and a molecular weight of 624.13 g/mol. Its IUPAC name is (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

Molecular Properties

• Compound Name: (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
• PubChem CID: 59792118
• Molecular Formula: C30H33ClF3N3O4S
• Molecular Weight: 624.13 g/mol
• Exact Mass: 623.18
• IUPAC Name: (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
• SMILES: CC(C)(C)NCc1cc2c(cc1Cl)[C@H](NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1)CCO2
• InChI: InChI=1S/C30H33ClF3N3O4S/c1-29(2,3)35-18-20-14-27-23(16-24(20)31)25(12-13-41-27)36-28(38)17-26(19-8-5-4-6-9-19)37-42(39,40)22-11-7-10-21(15-22)30(32,33)34/h4-11,14-16,25-26,35,37H,12-13,17-18H2,1-3H3,(H,36,38)/t25-,26-/m1/s1
• InChIKey: UXKCVNARPTXNOP-CLJLJLNGSA-N
• XLogP: 6.30
• TPSA: 96.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.13
LogP ≤ 5	6.30
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]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?

The IUPAC name of (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide (CID 59792118) is (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide.

What is the SMILES notation for (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?

The canonical SMILES for (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is CC(C)(C)NCc1cc2c(cc1Cl)[C@H](NC(=O)C[C@@H](NS(=O)(=O)c1cccc(C(F)(F)F)c1)c1ccccc1)CCO2.

What is the InChIKey of (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?

The InChIKey is UXKCVNARPTXNOP-CLJLJLNGSA-N. The full InChI is InChI=1S/C30H33ClF3N3O4S/c1-29(2,3)35-18-20-14-27-23(16-24(20)31)25(12-13-41-27)36-28(38)17-26(19-8-5-4-6-9-19)37-42(39,40)22-11-7-10-21(15-22)30(32,33)34/h4-11,14-16,25-26,35,37H,12-13,17-18H2,1-3H3,(H,36,38)/t25-,26-/m1/s1.

What are the key properties of (3R)-N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide?

(3R)-N-[(4R)-7-[(tert-butylamino)methyl]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide has a molecular weight of 624.13 g/mol, XLogP of 6.30, 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]-6-chloro-3,4-dihydro-2H-chromen-4-yl]-3-phenyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide is sourced from PubChem (CID 59792118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).