cis-(1S,2R)-2-[(1R)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid

C28H34ClF2N5O5 — CID 166928466

IUPACcis-(1S,2R)-2-[(1R)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
SMILESC[C@H]1CCC(=O)N1[C@@H]1c2c(OCc3nnn(C)c3C(F)F)ccc(Cl)c2CCN1C(=O)[C@@H]1CCCC[C@]1(C)C(=O)O
InChIInChI=1S/C28H34ClF2N5O5/c1-15-7-10-21(37)36(15)25-22-16(11-13-35(25)26(38)17-6-4-5-12-28(17,2)27(39)40)18(29)8-9-20(22)41-14-19-23(24(30)31)34(3)33-32-19/h8-9,15,17,24-25H,4-7,10-14H2,1-3H3,(H,39,40)/t15-,17-,25+,28-/m0/s1
InChIKeyUWCFSBKLZOQJJX-ZIIFKMONSA-N
MW594.06 g/mol
LogP4.66
Rot. Bonds7

About cis-(1S,2R)-2-[(1R)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(1R)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 166928466) has the molecular formula C28H34ClF2N5O5 and a molecular weight of 594.06 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1R)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(1R)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID166928466
Molecular FormulaC28H34ClF2N5O5
Molecular Weight594.06 g/mol
Exact Mass593.22
IUPAC Namecis-(1S,2R)-2-[(1R)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid
SMILESC[C@H]1CCC(=O)N1[C@@H]1c2c(OCc3nnn(C)c3C(F)F)ccc(Cl)c2CCN1C(=O)[C@@H]1CCCC[C@]1(C)C(=O)O
InChIInChI=1S/C28H34ClF2N5O5/c1-15-7-10-21(37)36(15)25-22-16(11-13-35(25)26(38)17-6-4-5-12-28(17,2)27(39)40)18(29)8-9-20(22)41-14-19-23(24(30)31)34(3)33-32-19/h8-9,15,17,24-25H,4-7,10-14H2,1-3H3,(H,39,40)/t15-,17-,25+,28-/m0/s1
InChIKeyUWCFSBKLZOQJJX-ZIIFKMONSA-N
XLogP4.66
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.06
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2R)-2-[(1R)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-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 cis-(1S,2R)-2-[(1R)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(1R)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid (CID 166928466) is cis-(1S,2R)-2-[(1R)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(1R)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(1R)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid is C[C@H]1CCC(=O)N1[C@@H]1c2c(OCc3nnn(C)c3C(F)F)ccc(Cl)c2CCN1C(=O)[C@@H]1CCCC[C@]1(C)C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[(1R)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is UWCFSBKLZOQJJX-ZIIFKMONSA-N. The full InChI is InChI=1S/C28H34ClF2N5O5/c1-15-7-10-21(37)36(15)25-22-16(11-13-35(25)26(38)17-6-4-5-12-28(17,2)27(39)40)18(29)8-9-20(22)41-14-19-23(24(30)31)34(3)33-32-19/h8-9,15,17,24-25H,4-7,10-14H2,1-3H3,(H,39,40)/t15-,17-,25+,28-/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(1R)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(1R)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 594.06 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(1R)-5-chloro-8-[[5-(difluoromethyl)-1-methyltriazol-4-yl]methoxy]-1-[(2S)-2-methyl-5-oxopyrrolidin-1-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 166928466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).