[4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone

C21H21ClF3N7O — CID 123463578

IUPAC[4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCC1CCCN(C(=O)c2ccc(Cl)cc2-n2nccn2)C1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C21H21ClF3N7O/c1-13-3-2-8-31(18(13)12-28-20-26-10-14(11-27-20)21(23,24)25)19(33)16-5-4-15(22)9-17(16)32-29-6-7-30-32/h4-7,9-11,13,18H,2-3,8,12H2,1H3,(H,26,27,28)
InChIKeyIMNVPXYBOFZGAC-UHFFFAOYSA-N
MW479.89 g/mol
LogP4.08
Rot. Bonds5

About [4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone

[4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 123463578) has the molecular formula C21H21ClF3N7O and a molecular weight of 479.89 g/mol. Its IUPAC name is [4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
PubChem CID123463578
Molecular FormulaC21H21ClF3N7O
Molecular Weight479.89 g/mol
Exact Mass479.14
IUPAC Name[4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESCC1CCCN(C(=O)c2ccc(Cl)cc2-n2nccn2)C1CNc1ncc(C(F)(F)F)cn1
InChIInChI=1S/C21H21ClF3N7O/c1-13-3-2-8-31(18(13)12-28-20-26-10-14(11-27-20)21(23,24)25)19(33)16-5-4-15(22)9-17(16)32-29-6-7-30-32/h4-7,9-11,13,18H,2-3,8,12H2,1H3,(H,26,27,28)
InChIKeyIMNVPXYBOFZGAC-UHFFFAOYSA-N
XLogP4.08
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.89
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-fluoro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123888955
[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
[5-iodo-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 148891659
[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 129025935
[5-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[6-(trifluoromethyl)pyridazin-3-yl]amino]methyl]piperidin-1-yl]methanone
CID 123574435
[2-chloro-6-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123315650
(4,5-difluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123405398
[(2S)-2-[[(5-fluoropyrimidin-2-yl)amino]methyl]-3-methylpiperidin-1-yl]-[5-methyl-2-(triazol-2-yl)phenyl]methanone
CID 144903031
[(3R)-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-pyrimidin-2-ylphenyl)methanone
CID 129025601
(3-fluoro-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123703167
(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
CID 123301979
[3,5-difluoro-2-(triazol-2-yl)phenyl]-[(3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 129025772

Frequently Asked Questions

What is the IUPAC name of [4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of [4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (CID 123463578) is [4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for [4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is CC1CCCN(C(=O)c2ccc(Cl)cc2-n2nccn2)C1CNc1ncc(C(F)(F)F)cn1.
What is the InChIKey of [4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is IMNVPXYBOFZGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N7O/c1-13-3-2-8-31(18(13)12-28-20-26-10-14(11-27-20)21(23,24)25)19(33)16-5-4-15(22)9-17(16)32-29-6-7-30-32/h4-7,9-11,13,18H,2-3,8,12H2,1H3,(H,26,27,28).
What are the key properties of [4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
[4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 479.89 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-chloro-2-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 123463578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).