cis-(1S,2R)-2-[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

C31H31ClF3N5O5 — CID 151021928

IUPACcis-(1S,2R)-2-[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2Cc4ccccc4C2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)c1C(F)(F)F
InChIInChI=1S/C31H31ClF3N5O5/c1-38-27(31(33,34)35)23(36-37-38)16-45-25-11-10-22(32)21-12-13-40(29(42)19-8-4-5-9-20(19)30(43)44)24(26(21)25)15-39-14-17-6-2-3-7-18(17)28(39)41/h2-3,6-7,10-11,19-20,24H,4-5,8-9,12-16H2,1H3,(H,43,44)/t19-,20+,24-/m1/s1
InChIKeyLYGAIPBRMINSMB-JXALWOEJSA-N
MW646.07 g/mol
LogP5.04
Rot. Bonds7

About cis-(1S,2R)-2-[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (PubChem CID 151021928) has the molecular formula C31H31ClF3N5O5 and a molecular weight of 646.07 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
PubChem CID151021928
Molecular FormulaC31H31ClF3N5O5
Molecular Weight646.07 g/mol
Exact Mass645.20
IUPAC Namecis-(1S,2R)-2-[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid
SMILESCn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2Cc4ccccc4C2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)c1C(F)(F)F
InChIInChI=1S/C31H31ClF3N5O5/c1-38-27(31(33,34)35)23(36-37-38)16-45-25-11-10-22(32)21-12-13-40(29(42)19-8-4-5-9-20(19)30(43)44)24(26(21)25)15-39-14-17-6-2-3-7-18(17)28(39)41/h2-3,6-7,10-11,19-20,24H,4-5,8-9,12-16H2,1H3,(H,43,44)/t19-,20+,24-/m1/s1
InChIKeyLYGAIPBRMINSMB-JXALWOEJSA-N
XLogP5.04
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.07
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2R)-2-[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid (CID 151021928) is cis-(1S,2R)-2-[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is Cn1nnc(COc2ccc(Cl)c3c2[C@@H](CN2Cc4ccccc4C2=O)N(C(=O)[C@@H]2CCCC[C@@H]2C(=O)O)CC3)c1C(F)(F)F.
What is the InChIKey of cis-(1S,2R)-2-[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
The InChIKey is LYGAIPBRMINSMB-JXALWOEJSA-N. The full InChI is InChI=1S/C31H31ClF3N5O5/c1-38-27(31(33,34)35)23(36-37-38)16-45-25-11-10-22(32)21-12-13-40(29(42)19-8-4-5-9-20(19)30(43)44)24(26(21)25)15-39-14-17-6-2-3-7-18(17)28(39)41/h2-3,6-7,10-11,19-20,24H,4-5,8-9,12-16H2,1H3,(H,43,44)/t19-,20+,24-/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid has a molecular weight of 646.07 g/mol, XLogP of 5.04, 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-[(1S)-5-chloro-8-[[1-methyl-5-(trifluoromethyl)triazol-4-yl]methoxy]-1-[(3-oxo-1H-isoindol-2-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 151021928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).