N-[(3-methylcyclohexyl)methyl]-6-pyrrolidin-1-yl-3-(trifluoromethyl)-9H-thioxanthen-1-amine

C26H31F3N2S — CID 161336311

IUPACN-[(3-methylcyclohexyl)methyl]-6-pyrrolidin-1-yl-3-(trifluoromethyl)-9H-thioxanthen-1-amine
SMILESCC1CCCC(CNc2cc(C(F)(F)F)cc3c2Cc2ccc(N4CCCC4)cc2S3)C1
InChIInChI=1S/C26H31F3N2S/c1-17-5-4-6-18(11-17)16-30-23-13-20(26(27,28)29)14-25-22(23)12-19-7-8-21(15-24(19)32-25)31-9-2-3-10-31/h7-8,13-15,17-18,30H,2-6,9-12,16H2,1H3
InChIKeySEQXRXPZHYFGGS-UHFFFAOYSA-N
MW460.61 g/mol
LogP7.60
Rot. Bonds4

About N-[(3-methylcyclohexyl)methyl]-6-pyrrolidin-1-yl-3-(trifluoromethyl)-9H-thioxanthen-1-amine

N-[(3-methylcyclohexyl)methyl]-6-pyrrolidin-1-yl-3-(trifluoromethyl)-9H-thioxanthen-1-amine (PubChem CID 161336311) has the molecular formula C26H31F3N2S and a molecular weight of 460.61 g/mol. Its IUPAC name is N-[(3-methylcyclohexyl)methyl]-6-pyrrolidin-1-yl-3-(trifluoromethyl)-9H-thioxanthen-1-amine.

Molecular Properties

Compound NameN-[(3-methylcyclohexyl)methyl]-6-pyrrolidin-1-yl-3-(trifluoromethyl)-9H-thioxanthen-1-amine
PubChem CID161336311
Molecular FormulaC26H31F3N2S
Molecular Weight460.61 g/mol
Exact Mass460.22
IUPAC NameN-[(3-methylcyclohexyl)methyl]-6-pyrrolidin-1-yl-3-(trifluoromethyl)-9H-thioxanthen-1-amine
SMILESCC1CCCC(CNc2cc(C(F)(F)F)cc3c2Cc2ccc(N4CCCC4)cc2S3)C1
InChIInChI=1S/C26H31F3N2S/c1-17-5-4-6-18(11-17)16-30-23-13-20(26(27,28)29)14-25-22(23)12-19-7-8-21(15-24(19)32-25)31-9-2-3-10-31/h7-8,13-15,17-18,30H,2-6,9-12,16H2,1H3
InChIKeySEQXRXPZHYFGGS-UHFFFAOYSA-N
XLogP7.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.61
LogP ≤ 57.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methylcyclohexyl)methyl]-6-pyrrolidin-1-yl-3-(trifluoromethyl)-9H-thioxanthen-1-amine?
The IUPAC name of N-[(3-methylcyclohexyl)methyl]-6-pyrrolidin-1-yl-3-(trifluoromethyl)-9H-thioxanthen-1-amine (CID 161336311) is N-[(3-methylcyclohexyl)methyl]-6-pyrrolidin-1-yl-3-(trifluoromethyl)-9H-thioxanthen-1-amine.
What is the SMILES notation for N-[(3-methylcyclohexyl)methyl]-6-pyrrolidin-1-yl-3-(trifluoromethyl)-9H-thioxanthen-1-amine?
The canonical SMILES for N-[(3-methylcyclohexyl)methyl]-6-pyrrolidin-1-yl-3-(trifluoromethyl)-9H-thioxanthen-1-amine is CC1CCCC(CNc2cc(C(F)(F)F)cc3c2Cc2ccc(N4CCCC4)cc2S3)C1.
What is the InChIKey of N-[(3-methylcyclohexyl)methyl]-6-pyrrolidin-1-yl-3-(trifluoromethyl)-9H-thioxanthen-1-amine?
The InChIKey is SEQXRXPZHYFGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2S/c1-17-5-4-6-18(11-17)16-30-23-13-20(26(27,28)29)14-25-22(23)12-19-7-8-21(15-24(19)32-25)31-9-2-3-10-31/h7-8,13-15,17-18,30H,2-6,9-12,16H2,1H3.
What are the key properties of N-[(3-methylcyclohexyl)methyl]-6-pyrrolidin-1-yl-3-(trifluoromethyl)-9H-thioxanthen-1-amine?
N-[(3-methylcyclohexyl)methyl]-6-pyrrolidin-1-yl-3-(trifluoromethyl)-9H-thioxanthen-1-amine has a molecular weight of 460.61 g/mol, XLogP of 7.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylcyclohexyl)methyl]-6-pyrrolidin-1-yl-3-(trifluoromethyl)-9H-thioxanthen-1-amine is sourced from PubChem (CID 161336311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).