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

C17H23ClF3N5O — CID 87227579

IUPAC(3R,6R)-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-/m1/s1
InChIKeyRWBJUUFHBUTAHW-ZYHUDNBSSA-N
MW405.85 g/mol
LogP3.38
Rot. Bonds4

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

(3R,6R)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 87227579) has the molecular formula C17H23ClF3N5O and a molecular weight of 405.85 g/mol. Its IUPAC name is (3R,6R)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID87227579
Molecular FormulaC17H23ClF3N5O
Molecular Weight405.85 g/mol
Exact Mass405.15
IUPAC Name(3R,6R)-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-/m1/s1
InChIKeyRWBJUUFHBUTAHW-ZYHUDNBSSA-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

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

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Launch Full Analysis

Related Compounds

1-(2-amino-6-chloropyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 34060469
N-cyclopentyl-3-{1-[6-(ethylamino)pyrimidin-4-yl]piperidin-4-yl}propanamide
CID 53188519
N-cyclopentyl-3-{1-[6-(ethylamino)pyrimidin-4-yl]piperidin-3-yl}propanamide
CID 53174367
N-cyclopentyl-3-{1-[6-(propylamino)pyrimidin-4-yl]piperidin-4-yl}propanamide
CID 53188587
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-cyclohexyl-6-(trifluoromethyl)-3-piperidinecarboxamide
CID 86659173

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of (3R,6R)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide (CID 87227579) is (3R,6R)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,6R)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,6R)-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 (3R,6R)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is RWBJUUFHBUTAHW-ZYHUDNBSSA-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-/m1/s1.
What are the key properties of (3R,6R)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide?
(3R,6R)-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 (3R,6R)-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-N-cyclopentyl-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 87227579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).