(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[(trifluoromethylsulfanylamino)methyl]cyclohexyl]methyl]butan-2-amine

C27H47ClF3N3S — CID 58457599

IUPAC(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[(trifluoromethylsulfanylamino)methyl]cyclohexyl]methyl]butan-2-amine
SMILESCC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(CNSC(F)(F)F)C1
InChIInChI=1S/C27H47ClF3N3S/c1-19(2)25(32-15-20-6-5-7-21(14-20)16-33-35-27(29,30)31)17-34-13-12-24(26(3,4)18-34)22-8-10-23(28)11-9-22/h8,19-21,23-25,32-33H,5-7,9-18H2,1-4H3/t20?,21?,23?,24-,25+/m1/s1
InChIKeyZQPIZDSPBDERIK-LVRZERHZSA-N
MW538.21 g/mol
LogP7.23
Rot. Bonds10

About (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[(trifluoromethylsulfanylamino)methyl]cyclohexyl]methyl]butan-2-amine

(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[(trifluoromethylsulfanylamino)methyl]cyclohexyl]methyl]butan-2-amine (PubChem CID 58457599) has the molecular formula C27H47ClF3N3S and a molecular weight of 538.21 g/mol. Its IUPAC name is (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[(trifluoromethylsulfanylamino)methyl]cyclohexyl]methyl]butan-2-amine.

Molecular Properties

Compound Name(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[(trifluoromethylsulfanylamino)methyl]cyclohexyl]methyl]butan-2-amine
PubChem CID58457599
Molecular FormulaC27H47ClF3N3S
Molecular Weight538.21 g/mol
Exact Mass537.31
IUPAC Name(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[(trifluoromethylsulfanylamino)methyl]cyclohexyl]methyl]butan-2-amine
SMILESCC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(CNSC(F)(F)F)C1
InChIInChI=1S/C27H47ClF3N3S/c1-19(2)25(32-15-20-6-5-7-21(14-20)16-33-35-27(29,30)31)17-34-13-12-24(26(3,4)18-34)22-8-10-23(28)11-9-22/h8,19-21,23-25,32-33H,5-7,9-18H2,1-4H3/t20?,21?,23?,24-,25+/m1/s1
InChIKeyZQPIZDSPBDERIK-LVRZERHZSA-N
XLogP7.23
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.21
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[(trifluoromethylsulfanylamino)methyl]cyclohexyl]methyl]butan-2-amine?
The IUPAC name of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[(trifluoromethylsulfanylamino)methyl]cyclohexyl]methyl]butan-2-amine (CID 58457599) is (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[(trifluoromethylsulfanylamino)methyl]cyclohexyl]methyl]butan-2-amine.
What is the SMILES notation for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[(trifluoromethylsulfanylamino)methyl]cyclohexyl]methyl]butan-2-amine?
The canonical SMILES for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[(trifluoromethylsulfanylamino)methyl]cyclohexyl]methyl]butan-2-amine is CC(C)[C@H](CN1CC[C@H](C2=CCC(Cl)CC2)C(C)(C)C1)NCC1CCCC(CNSC(F)(F)F)C1.
What is the InChIKey of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[(trifluoromethylsulfanylamino)methyl]cyclohexyl]methyl]butan-2-amine?
The InChIKey is ZQPIZDSPBDERIK-LVRZERHZSA-N. The full InChI is InChI=1S/C27H47ClF3N3S/c1-19(2)25(32-15-20-6-5-7-21(14-20)16-33-35-27(29,30)31)17-34-13-12-24(26(3,4)18-34)22-8-10-23(28)11-9-22/h8,19-21,23-25,32-33H,5-7,9-18H2,1-4H3/t20?,21?,23?,24-,25+/m1/s1.
What are the key properties of (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[(trifluoromethylsulfanylamino)methyl]cyclohexyl]methyl]butan-2-amine?
(2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[(trifluoromethylsulfanylamino)methyl]cyclohexyl]methyl]butan-2-amine has a molecular weight of 538.21 g/mol, XLogP of 7.23, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(4R)-4-(4-chlorocyclohexen-1-yl)-3,3-dimethylpiperidin-1-yl]-3-methyl-N-[[3-[(trifluoromethylsulfanylamino)methyl]cyclohexyl]methyl]butan-2-amine is sourced from PubChem (CID 58457599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).