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

C18H24ClF3N4O3S — CID 86659171

IUPAC(3S,6S)-1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCS(=O)(=O)c1nc(Cl)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C(F)(F)F)n1
InChIInChI=1S/C18H24ClF3N4O3S/c1-30(28,29)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
InChIKeyLBRXRXSPWKWXHM-AAEUAGOBSA-N
MW468.93 g/mol
LogP3.13
Rot. Bonds4

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

(3S,6S)-1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 86659171) has the molecular formula C18H24ClF3N4O3S and a molecular weight of 468.93 g/mol. Its IUPAC name is (3S,6S)-1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID86659171
Molecular FormulaC18H24ClF3N4O3S
Molecular Weight468.93 g/mol
Exact Mass468.12
IUPAC Name(3S,6S)-1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCS(=O)(=O)c1nc(Cl)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C(F)(F)F)n1
InChIInChI=1S/C18H24ClF3N4O3S/c1-30(28,29)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
InChIKeyLBRXRXSPWKWXHM-AAEUAGOBSA-N
XLogP3.13
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.93
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of (3S,6S)-1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide (CID 86659171) is (3S,6S)-1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S,6S)-1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S,6S)-1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide is CS(=O)(=O)c1nc(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-methylsulfonylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is LBRXRXSPWKWXHM-AAEUAGOBSA-N. The full InChI is InChI=1S/C18H24ClF3N4O3S/c1-30(28,29)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-methylsulfonylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
(3S,6S)-1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 468.93 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1-(6-chloro-2-methylsulfonylpyrimidin-4-yl)-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 86659171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).