(3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide

C18H24ClF3N4OS — CID 86659170

IUPAC(3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCSc1nc(Cl)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C(F)(F)F)n1
InChIInChI=1S/C18H24ClF3N4OS/c1-28-17-24-14(19)9-15(25-17)26-10-11(7-8-13(26)18(20,21)22)16(27)23-12-5-3-2-4-6-12/h9,11-13H,2-8,10H2,1H3,(H,23,27)/t11-,13-/m0/s1
InChIKeyUNMHTIZEQIVLGU-AAEUAGOBSA-N
MW436.93 g/mol
LogP4.45
Rot. Bonds4

About (3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide

(3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 86659170) has the molecular formula C18H24ClF3N4OS and a molecular weight of 436.93 g/mol. Its IUPAC name is (3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID86659170
Molecular FormulaC18H24ClF3N4OS
Molecular Weight436.93 g/mol
Exact Mass436.13
IUPAC Name(3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCSc1nc(Cl)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C(F)(F)F)n1
InChIInChI=1S/C18H24ClF3N4OS/c1-28-17-24-14(19)9-15(25-17)26-10-11(7-8-13(26)18(20,21)22)16(27)23-12-5-3-2-4-6-12/h9,11-13H,2-8,10H2,1H3,(H,23,27)/t11-,13-/m0/s1
InChIKeyUNMHTIZEQIVLGU-AAEUAGOBSA-N
XLogP4.45
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.93
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide
CID 58504432
1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
CID 58504554
1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
CID 58504569
1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
CID 58504639
N-Cyclohexyl-1-(2,6-dichloro-4-pyrimidinyl)-6-(trifluoromethyl)-3-piperidinecarboxamide
CID 58504673
Cis-1-[6-Chloro-2-(methylsulfonyl)-4-pyrimidinyl]-N-cyclohexyl-6-(trifluoromethyl)-3-piperidinecarboxamide
CID 86659171
Cis-1-[6-Chloro-2-(methylamino)-4-pyrimidinyl]-N-cyclohexyl-6-(trifluoromethyl)-3-piperidinecarboxamide
CID 86659173
Cis-1-[6-Chloro-2-(methylamino)-4-pyrimidinyl]-N-cyclopentyl-6-(trifluoromethyl)-3-piperidinecarboxamide
CID 86659193
(3R,6R)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
CID 87227272
(3R,6R)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
CID 87227307
(3R,6R)-1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
CID 87227530
(3R,6R)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide
CID 87227579

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of (3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide (CID 86659170) is (3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide is CSc1nc(Cl)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C(F)(F)F)n1.
What is the InChIKey of (3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is UNMHTIZEQIVLGU-AAEUAGOBSA-N. The full InChI is InChI=1S/C18H24ClF3N4OS/c1-28-17-24-14(19)9-15(25-17)26-10-11(7-8-13(26)18(20,21)22)16(27)23-12-5-3-2-4-6-12/h9,11-13H,2-8,10H2,1H3,(H,23,27)/t11-,13-/m0/s1.
What are the key properties of (3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
(3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 436.93 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 86659170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).