1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

About 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea

1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (PubChem CID 100786878) has the molecular formula C25H31ClF3N5S and a molecular weight of 526.07 g/mol. Its IUPAC name is 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

Molecular Properties

Compound Name	1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
PubChem CID	100786878
Molecular Formula	C25H31ClF3N5S
Molecular Weight	526.07 g/mol
Exact Mass	525.19
IUPAC Name	1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
SMILES	C[C@@H]1C[C@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)n2)C1
InChI	InChI=1S/C25H31ClF3N5S/c1-16-11-17(2)14-34(13-16)21-12-20(25(27,28)29)31-22(32-21)33-23(35)30-15-24(9-3-4-10-24)18-5-7-19(26)8-6-18/h5-8,12,16-17H,3-4,9-11,13-15H2,1-2H3,(H2,30,31,32,33,35)/t16-,17+
InChIKey	CGTIFHWMEZNGFC-CALCHBBNSA-N
XLogP	6.43
TPSA	53.08 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.07
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

The IUPAC name of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea (CID 100786878) is 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea.

What is the SMILES notation for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

The canonical SMILES for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is C[C@@H]1C[C@H](C)CN(c2cc(C(F)(F)F)nc(NC(=S)NCC3(c4ccc(Cl)cc4)CCCC3)n2)C1.

What is the InChIKey of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

The InChIKey is CGTIFHWMEZNGFC-CALCHBBNSA-N. The full InChI is InChI=1S/C25H31ClF3N5S/c1-16-11-17(2)14-34(13-16)21-12-20(25(27,28)29)31-22(32-21)33-23(35)30-15-24(9-3-4-10-24)18-5-7-19(26)8-6-18/h5-8,12,16-17H,3-4,9-11,13-15H2,1-2H3,(H2,30,31,32,33,35)/t16-,17+.

What are the key properties of 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea?

1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea has a molecular weight of 526.07 g/mol, XLogP of 6.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(4-chlorophenyl)cyclopentyl]methyl]-3-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea is sourced from PubChem (CID 100786878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).