N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(difluoromethoxy)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide

C31H30ClF2N5O4 — CID 70284664

About N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(difluoromethoxy)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide

N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(difluoromethoxy)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide (PubChem CID 70284664) has the molecular formula C31H30ClF2N5O4 and a molecular weight of 610.06 g/mol. Its IUPAC name is N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(difluoromethoxy)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide.

Molecular Properties

• Compound Name: N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(difluoromethoxy)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
• PubChem CID: 70284664
• Molecular Formula: C31H30ClF2N5O4
• Molecular Weight: 610.06 g/mol
• Exact Mass: 609.20
• IUPAC Name: N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(difluoromethoxy)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide
• SMILES: NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1OCCC2NCc1cncn1Cc1ccc(OC(F)F)cc1
• InChI: InChI=1S/C31H30ClF2N5O4/c32-21-8-4-19(5-9-21)14-27(29(35)40)38-30(41)25-3-1-2-24-26(12-13-42-28(24)25)37-16-22-15-36-18-39(22)17-20-6-10-23(11-7-20)43-31(33)34/h1-11,15,18,26-27,31,37H,12-14,16-17H2,(H2,35,40)(H,38,41)
• InChIKey: IXHCFPRXVFDTOX-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 120.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.06
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(difluoromethoxy)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide?

The IUPAC name of N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(difluoromethoxy)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide (CID 70284664) is N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(difluoromethoxy)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide.

What is the SMILES notation for N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(difluoromethoxy)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide?

The canonical SMILES for N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(difluoromethoxy)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide is NC(=O)C(Cc1ccc(Cl)cc1)NC(=O)c1cccc2c1OCCC2NCc1cncn1Cc1ccc(OC(F)F)cc1.

What is the InChIKey of N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(difluoromethoxy)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide?

The InChIKey is IXHCFPRXVFDTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF2N5O4/c32-21-8-4-19(5-9-21)14-27(29(35)40)38-30(41)25-3-1-2-24-26(12-13-42-28(24)25)37-16-22-15-36-18-39(22)17-20-6-10-23(11-7-20)43-31(33)34/h1-11,15,18,26-27,31,37H,12-14,16-17H2,(H2,35,40)(H,38,41).

What are the key properties of N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(difluoromethoxy)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide?

N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(difluoromethoxy)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide has a molecular weight of 610.06 g/mol, XLogP of 4.63, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-3-(4-chlorophenyl)-1-oxopropan-2-yl]-4-[[3-[[4-(difluoromethoxy)phenyl]methyl]imidazol-4-yl]methylamino]-3,4-dihydro-2H-chromene-8-carboxamide is sourced from PubChem (CID 70284664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).