(1R,2S,6R)-2-[4-[[(E)-[2-amino-1-methyl-7-[(3S)-1-methylpiperidin-3-yl]benzimidazol-5-yl]-ethylidene-λ4-sulfanyl]-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

C38H44F4N6O3S — CID 172617664

IUPAC(1R,2S,6R)-2-[4-[[(E)-[2-amino-1-methyl-7-[(3S)-1-methylpiperidin-3-yl]benzimidazol-5-yl]-ethylidene-λ4-sulfanyl]-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESC/C=S(\c1cc([C@@H]2CCCN(C)C2)c2c(c1)nc(N)n2C)N(C)c1ccc([C@H]2CCC[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3F)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C38H44F4N6O3S/c1-5-52(26-19-29(23-8-7-17-46(2)21-23)34-32(20-26)45-37(43)47(34)3)48(4)25-14-11-22(12-15-25)27-9-6-10-28(33(27)36(50)51)35(49)44-31-16-13-24(18-30(31)39)38(40,41)42/h5,11-16,18-20,23,27-28,33H,6-10,17,21H2,1-4H3,(H2,43,45)(H,44,49)(H,50,51)/t23-,27-,28-,33-,52?/m1/s1
InChIKeyVRBRXDWAXVEGOS-XVCXEAIDSA-N
MW740.87 g/mol
LogP7.85
Rot. Bonds8

About (1R,2S,6R)-2-[4-[[(E)-[2-amino-1-methyl-7-[(3S)-1-methylpiperidin-3-yl]benzimidazol-5-yl]-ethylidene-λ4-sulfanyl]-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid

(1R,2S,6R)-2-[4-[[(E)-[2-amino-1-methyl-7-[(3S)-1-methylpiperidin-3-yl]benzimidazol-5-yl]-ethylidene-λ4-sulfanyl]-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 172617664) has the molecular formula C38H44F4N6O3S and a molecular weight of 740.87 g/mol. Its IUPAC name is (1R,2S,6R)-2-[4-[[(E)-[2-amino-1-methyl-7-[(3S)-1-methylpiperidin-3-yl]benzimidazol-5-yl]-ethylidene-λ4-sulfanyl]-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,6R)-2-[4-[[(E)-[2-amino-1-methyl-7-[(3S)-1-methylpiperidin-3-yl]benzimidazol-5-yl]-ethylidene-λ4-sulfanyl]-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID172617664
Molecular FormulaC38H44F4N6O3S
Molecular Weight740.87 g/mol
Exact Mass740.31
IUPAC Name(1R,2S,6R)-2-[4-[[(E)-[2-amino-1-methyl-7-[(3S)-1-methylpiperidin-3-yl]benzimidazol-5-yl]-ethylidene-λ4-sulfanyl]-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESC/C=S(\c1cc([C@@H]2CCCN(C)C2)c2c(c1)nc(N)n2C)N(C)c1ccc([C@H]2CCC[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3F)[C@@H]2C(=O)O)cc1
InChIInChI=1S/C38H44F4N6O3S/c1-5-52(26-19-29(23-8-7-17-46(2)21-23)34-32(20-26)45-37(43)47(34)3)48(4)25-14-11-22(12-15-25)27-9-6-10-28(33(27)36(50)51)35(49)44-31-16-13-24(18-30(31)39)38(40,41)42/h5,11-16,18-20,23,27-28,33H,6-10,17,21H2,1-4H3,(H2,43,45)(H,44,49)(H,50,51)/t23-,27-,28-,33-,52?/m1/s1
InChIKeyVRBRXDWAXVEGOS-XVCXEAIDSA-N
XLogP7.85
TPSA116.72 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.87
LogP ≤ 57.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R)-2-[4-[[(E)-[2-amino-1-methyl-7-[(3S)-1-methylpiperidin-3-yl]benzimidazol-5-yl]-ethylidene-λ4-sulfanyl]-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1R,2S,6R)-2-[4-[[(E)-[2-amino-1-methyl-7-[(3S)-1-methylpiperidin-3-yl]benzimidazol-5-yl]-ethylidene-λ4-sulfanyl]-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 172617664) is (1R,2S,6R)-2-[4-[[(E)-[2-amino-1-methyl-7-[(3S)-1-methylpiperidin-3-yl]benzimidazol-5-yl]-ethylidene-λ4-sulfanyl]-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1R,2S,6R)-2-[4-[[(E)-[2-amino-1-methyl-7-[(3S)-1-methylpiperidin-3-yl]benzimidazol-5-yl]-ethylidene-λ4-sulfanyl]-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1R,2S,6R)-2-[4-[[(E)-[2-amino-1-methyl-7-[(3S)-1-methylpiperidin-3-yl]benzimidazol-5-yl]-ethylidene-λ4-sulfanyl]-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is C/C=S(\c1cc([C@@H]2CCCN(C)C2)c2c(c1)nc(N)n2C)N(C)c1ccc([C@H]2CCC[C@@H](C(=O)Nc3ccc(C(F)(F)F)cc3F)[C@@H]2C(=O)O)cc1.
What is the InChIKey of (1R,2S,6R)-2-[4-[[(E)-[2-amino-1-methyl-7-[(3S)-1-methylpiperidin-3-yl]benzimidazol-5-yl]-ethylidene-λ4-sulfanyl]-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is VRBRXDWAXVEGOS-XVCXEAIDSA-N. The full InChI is InChI=1S/C38H44F4N6O3S/c1-5-52(26-19-29(23-8-7-17-46(2)21-23)34-32(20-26)45-37(43)47(34)3)48(4)25-14-11-22(12-15-25)27-9-6-10-28(33(27)36(50)51)35(49)44-31-16-13-24(18-30(31)39)38(40,41)42/h5,11-16,18-20,23,27-28,33H,6-10,17,21H2,1-4H3,(H2,43,45)(H,44,49)(H,50,51)/t23-,27-,28-,33-,52?/m1/s1.
What are the key properties of (1R,2S,6R)-2-[4-[[(E)-[2-amino-1-methyl-7-[(3S)-1-methylpiperidin-3-yl]benzimidazol-5-yl]-ethylidene-λ4-sulfanyl]-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid?
(1R,2S,6R)-2-[4-[[(E)-[2-amino-1-methyl-7-[(3S)-1-methylpiperidin-3-yl]benzimidazol-5-yl]-ethylidene-λ4-sulfanyl]-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 740.87 g/mol, XLogP of 7.85, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R)-2-[4-[[(E)-[2-amino-1-methyl-7-[(3S)-1-methylpiperidin-3-yl]benzimidazol-5-yl]-ethylidene-λ4-sulfanyl]-methylamino]phenyl]-6-[[2-fluoro-4-(trifluoromethyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 172617664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).