(3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide

C18H25ClF3N5O — CID 86659173

IUPAC(3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCNc1nc(Cl)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C(F)(F)F)n1
InChIInChI=1S/C18H25ClF3N5O/c1-23-17-25-14(19)9-15(26-17)27-10-11(7-8-13(27)18(20,21)22)16(28)24-12-5-3-2-4-6-12/h9,11-13H,2-8,10H2,1H3,(H,24,28)(H,23,25,26)/t11-,13-/m0/s1
InChIKeyICCMENVCLRJNTG-AAEUAGOBSA-N
MW419.88 g/mol
LogP3.77
Rot. Bonds4

About (3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide

(3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 86659173) has the molecular formula C18H25ClF3N5O and a molecular weight of 419.88 g/mol. Its IUPAC name is (3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID86659173
Molecular FormulaC18H25ClF3N5O
Molecular Weight419.88 g/mol
Exact Mass419.17
IUPAC Name(3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCNc1nc(Cl)cc(N2C[C@@H](C(=O)NC3CCCCC3)CC[C@H]2C(F)(F)F)n1
InChIInChI=1S/C18H25ClF3N5O/c1-23-17-25-14(19)9-15(26-17)27-10-11(7-8-13(27)18(20,21)22)16(28)24-12-5-3-2-4-6-12/h9,11-13H,2-8,10H2,1H3,(H,24,28)(H,23,25,26)/t11-,13-/m0/s1
InChIKeyICCMENVCLRJNTG-AAEUAGOBSA-N
XLogP3.77
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.88
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide with MolForge

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Related Compounds

1-(2-amino-6-chloropyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 34060469
N-cyclohexyl-3-{1-[6-(ethylamino)-4-pyrimidinyl]-4-piperidyl}propanamide
CID 53188560
N-cyclohexyl-3-{1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl}propanamide
CID 53188597
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-(methylthio)-4-pyrimidinyl]-N-cyclohexyl-6-(trifluoromethyl)-3-piperidinecarboxamide
CID 86659170
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-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

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of (3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide (CID 86659173) is (3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide is CNc1nc(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-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is ICCMENVCLRJNTG-AAEUAGOBSA-N. The full InChI is InChI=1S/C18H25ClF3N5O/c1-23-17-25-14(19)9-15(26-17)27-10-11(7-8-13(27)18(20,21)22)16(28)24-12-5-3-2-4-6-12/h9,11-13H,2-8,10H2,1H3,(H,24,28)(H,23,25,26)/t11-,13-/m0/s1.
What are the key properties of (3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide?
(3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 419.88 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 86659173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).