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

C17H23ClF3N5O — CID 86659193

IUPAC(3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCNc1nc(Cl)cc(N2C[C@@H](C(=O)NC3CCCC3)CC[C@H]2C(F)(F)F)n1
InChIInChI=1S/C17H23ClF3N5O/c1-22-16-24-13(18)8-14(25-16)26-9-10(6-7-12(26)17(19,20)21)15(27)23-11-4-2-3-5-11/h8,10-12H,2-7,9H2,1H3,(H,23,27)(H,22,24,25)/t10-,12-/m0/s1
InChIKeyRWBJUUFHBUTAHW-JQWIXIFHSA-N
MW405.85 g/mol
LogP3.38
Rot. Bonds4

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

(3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 86659193) has the molecular formula C17H23ClF3N5O and a molecular weight of 405.85 g/mol. Its IUPAC name is (3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID86659193
Molecular FormulaC17H23ClF3N5O
Molecular Weight405.85 g/mol
Exact Mass405.15
IUPAC Name(3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCNc1nc(Cl)cc(N2C[C@@H](C(=O)NC3CCCC3)CC[C@H]2C(F)(F)F)n1
InChIInChI=1S/C17H23ClF3N5O/c1-22-16-24-13(18)8-14(25-16)26-9-10(6-7-12(26)17(19,20)21)15(27)23-11-4-2-3-5-11/h8,10-12H,2-7,9H2,1H3,(H,23,27)(H,22,24,25)/t10-,12-/m0/s1
InChIKeyRWBJUUFHBUTAHW-JQWIXIFHSA-N
XLogP3.38
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of (3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide (CID 86659193) is (3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide is CNc1nc(Cl)cc(N2C[C@@H](C(=O)NC3CCCC3)CC[C@H]2C(F)(F)F)n1.
What is the InChIKey of (3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is RWBJUUFHBUTAHW-JQWIXIFHSA-N. The full InChI is InChI=1S/C17H23ClF3N5O/c1-22-16-24-13(18)8-14(25-16)26-9-10(6-7-12(26)17(19,20)21)15(27)23-11-4-2-3-5-11/h8,10-12H,2-7,9H2,1H3,(H,23,27)(H,22,24,25)/t10-,12-/m0/s1.
What are the key properties of (3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide?
(3S,6S)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 405.85 g/mol, XLogP of 3.38, 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-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 86659193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).