[(2R,3S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

C19H20ClF3N4O2 — CID 131737159

IUPAC[(2R,3S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESC[C@H]1CCCN(C(=O)c2ccccc2OC(F)(F)F)[C@H]1CNc1ncc(Cl)cn1
InChIInChI=1S/C19H20ClF3N4O2/c1-12-5-4-8-27(15(12)11-26-18-24-9-13(20)10-25-18)17(28)14-6-2-3-7-16(14)29-19(21,22)23/h2-3,6-7,9-10,12,15H,4-5,8,11H2,1H3,(H,24,25,26)/t12-,15-/m0/s1
InChIKeyGXEVWILUXKAVKS-WFASDCNBSA-N
MW428.84 g/mol
LogP4.38
Rot. Bonds5

About [(2R,3S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone

[(2R,3S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (PubChem CID 131737159) has the molecular formula C19H20ClF3N4O2 and a molecular weight of 428.84 g/mol. Its IUPAC name is [(2R,3S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(2R,3S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
PubChem CID131737159
Molecular FormulaC19H20ClF3N4O2
Molecular Weight428.84 g/mol
Exact Mass428.12
IUPAC Name[(2R,3S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone
SMILESC[C@H]1CCCN(C(=O)c2ccccc2OC(F)(F)F)[C@H]1CNc1ncc(Cl)cn1
InChIInChI=1S/C19H20ClF3N4O2/c1-12-5-4-8-27(15(12)11-26-18-24-9-13(20)10-25-18)17(28)14-6-2-3-7-16(14)29-19(21,22)23/h2-3,6-7,9-10,12,15H,4-5,8,11H2,1H3,(H,24,25,26)/t12-,15-/m0/s1
InChIKeyGXEVWILUXKAVKS-WFASDCNBSA-N
XLogP4.38
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.84
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-isoquinolin-1-ylmethanone
CID 129026055
[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 129025601
[4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123463578
(3-methyl-2-pyrimidin-2-ylphenyl)-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 129025980
(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123703167
[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 129025744
[2-[[(5-chloro-2-pyridinyl)amino]methyl]-3-methylpiperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123378724
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[6-methyl-3-(triazol-2-yl)-2-pyridinyl]methanone
CID 123427446
[4-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123888955
(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123301979
(4,5-difluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123405398
[5-iodo-2-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 118320280

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [(2R,3S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone (CID 131737159) is [(2R,3S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [(2R,3S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [(2R,3S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is C[C@H]1CCCN(C(=O)c2ccccc2OC(F)(F)F)[C@H]1CNc1ncc(Cl)cn1.
What is the InChIKey of [(2R,3S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
The InChIKey is GXEVWILUXKAVKS-WFASDCNBSA-N. The full InChI is InChI=1S/C19H20ClF3N4O2/c1-12-5-4-8-27(15(12)11-26-18-24-9-13(20)10-25-18)17(28)14-6-2-3-7-16(14)29-19(21,22)23/h2-3,6-7,9-10,12,15H,4-5,8,11H2,1H3,(H,24,25,26)/t12-,15-/m0/s1.
What are the key properties of [(2R,3S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone?
[(2R,3S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone has a molecular weight of 428.84 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[2-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 131737159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).