benzyl 4-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate

C27H26F3N7O2 — CID 21015022

IUPACbenzyl 4-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCc1nc(Nc2cc(C3CCN(C(=O)OCc4ccccc4)CC3)nc(-c3ccccc3C(F)(F)F)n2)n[nH]1
InChIInChI=1S/C27H26F3N7O2/c1-17-31-25(36-35-17)34-23-15-22(32-24(33-23)20-9-5-6-10-21(20)27(28,29)30)19-11-13-37(14-12-19)26(38)39-16-18-7-3-2-4-8-18/h2-10,15,19H,11-14,16H2,1H3,(H2,31,32,33,34,35,36)
InChIKeyWFOFYHKPZGNLRA-UHFFFAOYSA-N
MW537.55 g/mol
LogP5.85
Rot. Bonds6

About benzyl 4-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate

benzyl 4-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate (PubChem CID 21015022) has the molecular formula C27H26F3N7O2 and a molecular weight of 537.55 g/mol. Its IUPAC name is benzyl 4-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
PubChem CID21015022
Molecular FormulaC27H26F3N7O2
Molecular Weight537.55 g/mol
Exact Mass537.21
IUPAC Namebenzyl 4-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate
SMILESCc1nc(Nc2cc(C3CCN(C(=O)OCc4ccccc4)CC3)nc(-c3ccccc3C(F)(F)F)n2)n[nH]1
InChIInChI=1S/C27H26F3N7O2/c1-17-31-25(36-35-17)34-23-15-22(32-24(33-23)20-9-5-6-10-21(20)27(28,29)30)19-11-13-37(14-12-19)26(38)39-16-18-7-3-2-4-8-18/h2-10,15,19H,11-14,16H2,1H3,(H2,31,32,33,34,35,36)
InChIKeyWFOFYHKPZGNLRA-UHFFFAOYSA-N
XLogP5.85
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.55
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze benzyl 4-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

benzyl 4-[6-(1H-indazol-3-ylamino)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperazine-1-carboxylate
CID 66804816
N-[6-(1-methylpiperidin-4-yl)-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]-1H-indazol-3-amine
CID 20626488
benzyl 4-[2-oxo-2-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]amino]ethyl]-4-phenylpiperidine-1-carboxylate
CID 91386176
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CID 108569496
benzyl 4-(6-oxo-3-phenyl-1H-pyridazin-5-yl)piperidine-1-carboxylate
CID 67438660
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
benzyl 4-[[4-(trifluoromethyl)benzoyl]amino]piperidine-1-carboxylate
CID 108563054
benzyl 4-[(4,6-dimethyl-2-pyridinyl)carbamoyl]piperidine-1-carboxylate
CID 69072738
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046
benzyl 4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidine-1-carboxylate
CID 19029125
benzyl 4-(2,2,2-trifluoro-1-triethylsilyloxyethyl)piperidine-1-carboxylate
CID 67401817

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate (CID 21015022) is benzyl 4-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate is Cc1nc(Nc2cc(C3CCN(C(=O)OCc4ccccc4)CC3)nc(-c3ccccc3C(F)(F)F)n2)n[nH]1.
What is the InChIKey of benzyl 4-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate?
The InChIKey is WFOFYHKPZGNLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O2/c1-17-31-25(36-35-17)34-23-15-22(32-24(33-23)20-9-5-6-10-21(20)27(28,29)30)19-11-13-37(14-12-19)26(38)39-16-18-7-3-2-4-8-18/h2-10,15,19H,11-14,16H2,1H3,(H2,31,32,33,34,35,36).
What are the key properties of benzyl 4-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate?
benzyl 4-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate has a molecular weight of 537.55 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[6-[(5-methyl-1H-1,2,4-triazol-3-yl)amino]-2-[2-(trifluoromethyl)phenyl]pyrimidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 21015022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).