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

C19H21ClF3N5O — CID 87227376

IUPAC(3R,6R)-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-/m1/s1
InChIKeyBSVIWIWAHSKQHH-ZIAGYGMSSA-N
MW427.86 g/mol
LogP3.64
Rot. Bonds5

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

(3R,6R)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide (PubChem CID 87227376) has the molecular formula C19H21ClF3N5O and a molecular weight of 427.86 g/mol. Its IUPAC name is (3R,6R)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R,6R)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide
PubChem CID87227376
Molecular FormulaC19H21ClF3N5O
Molecular Weight427.86 g/mol
Exact Mass427.14
IUPAC Name(3R,6R)-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-/m1/s1
InChIKeyBSVIWIWAHSKQHH-ZIAGYGMSSA-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

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide?
The IUPAC name of (3R,6R)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide (CID 87227376) is (3R,6R)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide.
What is the SMILES notation for (3R,6R)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide?
The canonical SMILES for (3R,6R)-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 (3R,6R)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide?
The InChIKey is BSVIWIWAHSKQHH-ZIAGYGMSSA-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-/m1/s1.
What are the key properties of (3R,6R)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide?
(3R,6R)-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 (3R,6R)-N-benzyl-1-[6-chloro-2-(methylamino)pyrimidin-4-yl]-6-(trifluoromethyl)piperidine-3-carboxamide is sourced from PubChem (CID 87227376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).