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

C19H21ClF3N5O — CID 86659195

IUPAC(3S,6S)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCNc1nc(Cl)cc(N2C[C@@H](C(=O)NCc3ccccc3)CC[C@H]2C(F)(F)F)n1
InChIInChI=1S/C19H21ClF3N5O/c1-24-18-26-15(20)9-16(27-18)28-11-13(7-8-14(28)19(21,22)23)17(29)25-10-12-5-3-2-4-6-12/h2-6,9,13-14H,7-8,10-11H2,1H3,(H,25,29)(H,24,26,27)/t13-,14-/m0/s1
InChIKeyBSVIWIWAHSKQHH-KBPBESRZSA-N
MW427.86 g/mol
LogP3.64
Rot. Bonds5

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

(3S,6S)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 86659195) has the molecular formula C19H21ClF3N5O and a molecular weight of 427.86 g/mol. Its IUPAC name is (3S,6S)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6S)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID86659195
Molecular FormulaC19H21ClF3N5O
Molecular Weight427.86 g/mol
Exact Mass427.14
IUPAC Name(3S,6S)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide
SMILESCNc1nc(Cl)cc(N2C[C@@H](C(=O)NCc3ccccc3)CC[C@H]2C(F)(F)F)n1
InChIInChI=1S/C19H21ClF3N5O/c1-24-18-26-15(20)9-16(27-18)28-11-13(7-8-14(28)19(21,22)23)17(29)25-10-12-5-3-2-4-6-12/h2-6,9,13-14H,7-8,10-11H2,1H3,(H,25,29)(H,24,26,27)/t13-,14-/m0/s1
InChIKeyBSVIWIWAHSKQHH-KBPBESRZSA-N
XLogP3.64
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.86
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,6R)-1-[6-(3-amino-1H-indazol-6-yl)-2-(methylamino)pyrimidin-4-yl]-N-benzyl-6-methylpiperidine-3-carboxamide
CID 46215297
(3S,6S)-1-(6-chloro-2-methylsulfanylpyrimidin-4-yl)-6-(trifluoromethyl)piperidine-3-carboxylic acid
CID 86659191
N-[(4-chlorophenyl)methyl]-1-[4-(methylamino)-6-phenyl-1,3,5-triazin-2-yl]piperidine-4-carboxamide
CID 59447712
1-[6-(4-cyano-3-fluorophenyl)-2-(methylamino)pyrimidin-4-yl]-N-cyclohexyl-6-(trifluoromethyl)piperidine-3-carboxamide
CID 58504613
N-benzyl-1-cyclobutyl-5-oxopyrrolidine-3-carboxamide
CID 110687464
1-(6-chloro-2-methylpyrimidin-4-yl)-N-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 133356405
N-benzyl-4-hydroxycyclohexane-1-carboxamide
CID 21217684
N,1-dibenzylpiperidine-3-carboxamide
CID 43918745
N-benzylcyclobutanecarboxamide
CID 730128
N-benzylcyclopentanecarboxamide
CID 835634
N-benzyl-1-propanoylpiperidine-3-carboxamide
CID 47255092
1-benzyl-3-[4-[(2S)-2-methylpiperidin-1-yl]-6-(trifluoromethyl)pyrimidin-2-yl]thiourea
CID 100780962

Frequently Asked Questions

What is the IUPAC name of (3S,6S)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of (3S,6S)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide (CID 86659195) is (3S,6S)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S,6S)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for (3S,6S)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide is CNc1nc(Cl)cc(N2C[C@@H](C(=O)NCc3ccccc3)CC[C@H]2C(F)(F)F)n1.
What is the InChIKey of (3S,6S)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is BSVIWIWAHSKQHH-KBPBESRZSA-N. The full InChI is InChI=1S/C19H21ClF3N5O/c1-24-18-26-15(20)9-16(27-18)28-11-13(7-8-14(28)19(21,22)23)17(29)25-10-12-5-3-2-4-6-12/h2-6,9,13-14H,7-8,10-11H2,1H3,(H,25,29)(H,24,26,27)/t13-,14-/m0/s1.
What are the key properties of (3S,6S)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide?
(3S,6S)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide has a molecular weight of 427.86 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 86659195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).