benzyl (3R)-3-[5-acetamido-4-cyano-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazol-1-yl]piperidine-1-carboxylate

C31H27F3N6O4 — CID 131743995

IUPACbenzyl (3R)-3-[5-acetamido-4-cyano-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(=O)Nc1c(C#N)c(-c2ccc(Oc3cccc(C(F)(F)F)n3)cc2)nn1[C@@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C31H27F3N6O4/c1-20(41)36-29-25(17-35)28(22-12-14-24(15-13-22)44-27-11-5-10-26(37-27)31(32,33)34)38-40(29)23-9-6-16-39(18-23)30(42)43-19-21-7-3-2-4-8-21/h2-5,7-8,10-15,23H,6,9,16,18-19H2,1H3,(H,36,41)/t23-/m1/s1
InChIKeyONLAYLPEVCVFPT-HSZRJFAPSA-N
MW604.59 g/mol
LogP6.56
Rot. Bonds7

About benzyl (3R)-3-[5-acetamido-4-cyano-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazol-1-yl]piperidine-1-carboxylate

benzyl (3R)-3-[5-acetamido-4-cyano-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 131743995) has the molecular formula C31H27F3N6O4 and a molecular weight of 604.59 g/mol. Its IUPAC name is benzyl (3R)-3-[5-acetamido-4-cyano-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-[5-acetamido-4-cyano-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID131743995
Molecular FormulaC31H27F3N6O4
Molecular Weight604.59 g/mol
Exact Mass604.20
IUPAC Namebenzyl (3R)-3-[5-acetamido-4-cyano-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(=O)Nc1c(C#N)c(-c2ccc(Oc3cccc(C(F)(F)F)n3)cc2)nn1[C@@H]1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C31H27F3N6O4/c1-20(41)36-29-25(17-35)28(22-12-14-24(15-13-22)44-27-11-5-10-26(37-27)31(32,33)34)38-40(29)23-9-6-16-39(18-23)30(42)43-19-21-7-3-2-4-8-21/h2-5,7-8,10-15,23H,6,9,16,18-19H2,1H3,(H,36,41)/t23-/m1/s1
InChIKeyONLAYLPEVCVFPT-HSZRJFAPSA-N
XLogP6.56
TPSA122.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.59
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

5-amino-1-[1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide
CID 118445292
5-amino-1-[(3R)-1-[(E)-4,4-difluorobut-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide
CID 90118964
5-amino-1-[1-[(E)-3-isocyanoprop-2-enoyl]piperidin-3-yl]-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazole-4-carboxamide
CID 123905797
benzyl 3-(6-cyano-2-pyridinyl)piperidine-1-carboxylate
CID 70918816
benzyl (3R)-3-[5-cyano-1-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrol-2-yl]piperidine-1-carboxylate
CID 58529363
5-(cyclopropylamino)-3-(4-phenoxyphenyl)-1-(1-prop-2-enoylpiperidin-3-yl)pyrazole-4-carboxamide
CID 75204139
benzyl (3R,4R)-4-fluoro-3-hydroxyazepane-1-carboxylate
CID 118230294
1-[(3R)-3-[4-amino-3-[4-(3-phenylmethoxyphenoxy)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
CID 90075720
5-amino-1-(1-methylpiperidin-3-yl)-3-(4-phenoxyphenyl)pyrazole-4-carbonitrile;prop-2-enal
CID 144847053
benzyl 3-[(2-cyanophenyl)carbamoyl]piperidine-1-carboxylate
CID 110678534
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-[5-acetamido-4-cyano-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-[5-acetamido-4-cyano-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 131743995) is benzyl (3R)-3-[5-acetamido-4-cyano-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-[5-acetamido-4-cyano-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-[5-acetamido-4-cyano-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(=O)Nc1c(C#N)c(-c2ccc(Oc3cccc(C(F)(F)F)n3)cc2)nn1[C@@H]1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (3R)-3-[5-acetamido-4-cyano-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is ONLAYLPEVCVFPT-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H27F3N6O4/c1-20(41)36-29-25(17-35)28(22-12-14-24(15-13-22)44-27-11-5-10-26(37-27)31(32,33)34)38-40(29)23-9-6-16-39(18-23)30(42)43-19-21-7-3-2-4-8-21/h2-5,7-8,10-15,23H,6,9,16,18-19H2,1H3,(H,36,41)/t23-/m1/s1.
What are the key properties of benzyl (3R)-3-[5-acetamido-4-cyano-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazol-1-yl]piperidine-1-carboxylate?
benzyl (3R)-3-[5-acetamido-4-cyano-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 604.59 g/mol, XLogP of 6.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-[5-acetamido-4-cyano-3-[4-[[6-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 131743995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).