(1S,2R,4S)-4-[[4-amino-3-[[2-(2,6-dichloro-3-fluorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-2-methylcyclohexane-1-carboxylic acid

C29H33Cl2F4N3O4 — CID 147321152

IUPAC(1S,2R,4S)-4-[[4-amino-3-[[2-(2,6-dichloro-3-fluorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-2-methylcyclohexane-1-carboxylic acid
SMILESC[C@@H]1C[C@@H](/N=C(/C(=CN)C(=O)N(CC(=O)c2c(Cl)ccc(F)c2Cl)C2C[C@@H]3[C@H](C2)C3(C)C)C(F)(F)F)CC[C@@H]1C(=O)O
InChIInChI=1S/C29H33Cl2F4N3O4/c1-13-8-14(4-5-16(13)27(41)42)37-25(29(33,34)35)17(11-36)26(40)38(15-9-18-19(10-15)28(18,2)3)12-22(39)23-20(30)6-7-21(32)24(23)31/h6-7,11,13-16,18-19H,4-5,8-10,12,36H2,1-3H3,(H,41,42)/b17-11?,37-25-/t13-,14+,15?,16+,18-,19+/m1/s1
InChIKeyPFCMLEPXJWRTBS-YGPVUGKYSA-N
MW634.50 g/mol
LogP6.31
Rot. Bonds8

About (1S,2R,4S)-4-[[4-amino-3-[[2-(2,6-dichloro-3-fluorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-2-methylcyclohexane-1-carboxylic acid

(1S,2R,4S)-4-[[4-amino-3-[[2-(2,6-dichloro-3-fluorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-2-methylcyclohexane-1-carboxylic acid (PubChem CID 147321152) has the molecular formula C29H33Cl2F4N3O4 and a molecular weight of 634.50 g/mol. Its IUPAC name is (1S,2R,4S)-4-[[4-amino-3-[[2-(2,6-dichloro-3-fluorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-2-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,4S)-4-[[4-amino-3-[[2-(2,6-dichloro-3-fluorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-2-methylcyclohexane-1-carboxylic acid
PubChem CID147321152
Molecular FormulaC29H33Cl2F4N3O4
Molecular Weight634.50 g/mol
Exact Mass633.18
IUPAC Name(1S,2R,4S)-4-[[4-amino-3-[[2-(2,6-dichloro-3-fluorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-2-methylcyclohexane-1-carboxylic acid
SMILESC[C@@H]1C[C@@H](/N=C(/C(=CN)C(=O)N(CC(=O)c2c(Cl)ccc(F)c2Cl)C2C[C@@H]3[C@H](C2)C3(C)C)C(F)(F)F)CC[C@@H]1C(=O)O
InChIInChI=1S/C29H33Cl2F4N3O4/c1-13-8-14(4-5-16(13)27(41)42)37-25(29(33,34)35)17(11-36)26(40)38(15-9-18-19(10-15)28(18,2)3)12-22(39)23-20(30)6-7-21(32)24(23)31/h6-7,11,13-16,18-19H,4-5,8-10,12,36H2,1-3H3,(H,41,42)/b17-11?,37-25-/t13-,14+,15?,16+,18-,19+/m1/s1
InChIKeyPFCMLEPXJWRTBS-YGPVUGKYSA-N
XLogP6.31
TPSA113.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.50
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1S,2R,4S)-4-[[4-amino-3-[[2-(2,6-dichloro-3-fluorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-2-methylcyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S)-4-[[4-amino-3-[[2-(2,6-dichloro-3-fluorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-2-methylcyclohexane-1-carboxylic acid?
The IUPAC name of (1S,2R,4S)-4-[[4-amino-3-[[2-(2,6-dichloro-3-fluorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-2-methylcyclohexane-1-carboxylic acid (CID 147321152) is (1S,2R,4S)-4-[[4-amino-3-[[2-(2,6-dichloro-3-fluorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-2-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S,2R,4S)-4-[[4-amino-3-[[2-(2,6-dichloro-3-fluorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-2-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for (1S,2R,4S)-4-[[4-amino-3-[[2-(2,6-dichloro-3-fluorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-2-methylcyclohexane-1-carboxylic acid is C[C@@H]1C[C@@H](/N=C(/C(=CN)C(=O)N(CC(=O)c2c(Cl)ccc(F)c2Cl)C2C[C@@H]3[C@H](C2)C3(C)C)C(F)(F)F)CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,2R,4S)-4-[[4-amino-3-[[2-(2,6-dichloro-3-fluorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-2-methylcyclohexane-1-carboxylic acid?
The InChIKey is PFCMLEPXJWRTBS-YGPVUGKYSA-N. The full InChI is InChI=1S/C29H33Cl2F4N3O4/c1-13-8-14(4-5-16(13)27(41)42)37-25(29(33,34)35)17(11-36)26(40)38(15-9-18-19(10-15)28(18,2)3)12-22(39)23-20(30)6-7-21(32)24(23)31/h6-7,11,13-16,18-19H,4-5,8-10,12,36H2,1-3H3,(H,41,42)/b17-11?,37-25-/t13-,14+,15?,16+,18-,19+/m1/s1.
What are the key properties of (1S,2R,4S)-4-[[4-amino-3-[[2-(2,6-dichloro-3-fluorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-2-methylcyclohexane-1-carboxylic acid?
(1S,2R,4S)-4-[[4-amino-3-[[2-(2,6-dichloro-3-fluorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-2-methylcyclohexane-1-carboxylic acid has a molecular weight of 634.50 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S)-4-[[4-amino-3-[[2-(2,6-dichloro-3-fluorophenyl)-2-oxoethyl]-[(1R,5S)-6,6-dimethyl-3-bicyclo[3.1.0]hexanyl]carbamoyl]-1,1,1-trifluorobut-3-en-2-ylidene]amino]-2-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 147321152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).