1-(3-chlorophenyl)-N-[(2S)-1-[[(1S,4S)-6,6-difluoro-2,5,7-trioxo-1-phenyl-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide

C31H33ClF5N3O5 — CID 160961115

IUPAC1-(3-chlorophenyl)-N-[(2S)-1-[[(1S,4S)-6,6-difluoro-2,5,7-trioxo-1-phenyl-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
SMILESCC(C)C(CC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C1(c2cccc(Cl)c2)CC1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C31H33ClF5N3O5/c1-17(2)22(25(42)31(36,37)28(45)38-16-30(33,34)35)15-23(41)24(19-8-5-4-6-9-19)40-26(43)18(3)39-27(44)29(12-13-29)20-10-7-11-21(32)14-20/h4-11,14,17-18,22,24H,12-13,15-16H2,1-3H3,(H,38,45)(H,39,44)(H,40,43)/t18-,22?,24-/m0/s1
InChIKeySXAGCRBJKZFZLG-HRKCMRQESA-N
MW658.06 g/mol
LogP4.85
Rot. Bonds14

About 1-(3-chlorophenyl)-N-[(2S)-1-[[(1S,4S)-6,6-difluoro-2,5,7-trioxo-1-phenyl-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide

1-(3-chlorophenyl)-N-[(2S)-1-[[(1S,4S)-6,6-difluoro-2,5,7-trioxo-1-phenyl-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide (PubChem CID 160961115) has the molecular formula C31H33ClF5N3O5 and a molecular weight of 658.06 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-[(2S)-1-[[(1S,4S)-6,6-difluoro-2,5,7-trioxo-1-phenyl-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-[(2S)-1-[[(1S,4S)-6,6-difluoro-2,5,7-trioxo-1-phenyl-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
PubChem CID160961115
Molecular FormulaC31H33ClF5N3O5
Molecular Weight658.06 g/mol
Exact Mass657.20
IUPAC Name1-(3-chlorophenyl)-N-[(2S)-1-[[(1S,4S)-6,6-difluoro-2,5,7-trioxo-1-phenyl-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide
SMILESCC(C)C(CC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C1(c2cccc(Cl)c2)CC1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F
InChIInChI=1S/C31H33ClF5N3O5/c1-17(2)22(25(42)31(36,37)28(45)38-16-30(33,34)35)15-23(41)24(19-8-5-4-6-9-19)40-26(43)18(3)39-27(44)29(12-13-29)20-10-7-11-21(32)14-20/h4-11,14,17-18,22,24H,12-13,15-16H2,1-3H3,(H,38,45)(H,39,44)(H,40,43)/t18-,22?,24-/m0/s1
InChIKeySXAGCRBJKZFZLG-HRKCMRQESA-N
XLogP4.85
TPSA121.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500658.06
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-[(2S)-1-[[(1S,4S)-6,6-difluoro-2,5,7-trioxo-1-phenyl-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
The IUPAC name of 1-(3-chlorophenyl)-N-[(2S)-1-[[(1S,4S)-6,6-difluoro-2,5,7-trioxo-1-phenyl-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide (CID 160961115) is 1-(3-chlorophenyl)-N-[(2S)-1-[[(1S,4S)-6,6-difluoro-2,5,7-trioxo-1-phenyl-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-(3-chlorophenyl)-N-[(2S)-1-[[(1S,4S)-6,6-difluoro-2,5,7-trioxo-1-phenyl-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-(3-chlorophenyl)-N-[(2S)-1-[[(1S,4S)-6,6-difluoro-2,5,7-trioxo-1-phenyl-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide is CC(C)C(CC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)C1(c2cccc(Cl)c2)CC1)c1ccccc1)C(=O)C(F)(F)C(=O)NCC(F)(F)F.
What is the InChIKey of 1-(3-chlorophenyl)-N-[(2S)-1-[[(1S,4S)-6,6-difluoro-2,5,7-trioxo-1-phenyl-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
The InChIKey is SXAGCRBJKZFZLG-HRKCMRQESA-N. The full InChI is InChI=1S/C31H33ClF5N3O5/c1-17(2)22(25(42)31(36,37)28(45)38-16-30(33,34)35)15-23(41)24(19-8-5-4-6-9-19)40-26(43)18(3)39-27(44)29(12-13-29)20-10-7-11-21(32)14-20/h4-11,14,17-18,22,24H,12-13,15-16H2,1-3H3,(H,38,45)(H,39,44)(H,40,43)/t18-,22?,24-/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-N-[(2S)-1-[[(1S,4S)-6,6-difluoro-2,5,7-trioxo-1-phenyl-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide?
1-(3-chlorophenyl)-N-[(2S)-1-[[(1S,4S)-6,6-difluoro-2,5,7-trioxo-1-phenyl-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide has a molecular weight of 658.06 g/mol, XLogP of 4.85, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-[(2S)-1-[[(1S,4S)-6,6-difluoro-2,5,7-trioxo-1-phenyl-4-propan-2-yl-7-(2,2,2-trifluoroethylamino)heptyl]amino]-1-oxopropan-2-yl]cyclopropane-1-carboxamide is sourced from PubChem (CID 160961115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).