[4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

C25H25F3N4O2 — CID 11317370

IUPAC[4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1ccc(CCc2ccc(OC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2)nc1
InChIInChI=1S/C25H25F3N4O2/c1-18-2-7-21(29-16-18)8-3-19-4-9-22(10-5-19)34-24(33)32-14-12-31(13-15-32)23-11-6-20(17-30-23)25(26,27)28/h2,4-7,9-11,16-17H,3,8,12-15H2,1H3
InChIKeyVIKKUYZFMNIVAO-UHFFFAOYSA-N
MW470.50 g/mol
LogP4.91
Rot. Bonds5

About [4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate

[4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 11317370) has the molecular formula C25H25F3N4O2 and a molecular weight of 470.50 g/mol. Its IUPAC name is [4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
PubChem CID11317370
Molecular FormulaC25H25F3N4O2
Molecular Weight470.50 g/mol
Exact Mass470.19
IUPAC Name[4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate
SMILESCc1ccc(CCc2ccc(OC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2)nc1
InChIInChI=1S/C25H25F3N4O2/c1-18-2-7-21(29-16-18)8-3-19-4-9-22(10-5-19)34-24(33)32-14-12-31(13-15-32)23-11-6-20(17-30-23)25(26,27)28/h2,4-7,9-11,16-17H,3,8,12-15H2,1H3
InChIKeyVIKKUYZFMNIVAO-UHFFFAOYSA-N
XLogP4.91
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5S)-N-[2-(4-fluorophenoxy)pyrimidin-5-yl]-5-(4-fluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxamide
CID 139600336
cis-1-(4-(4-Methoxyphenyl)cyclohexyl)-4-(pyridin-2-yl)piperazine
CID 10383331
[4-(2-methyl-4-pyridinyl)phenyl] N-(5-pyrazin-2-yl-2-pyridinyl)carbamate
CID 122192848
(E)-3-(4-methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 24241463
4-(4-Methoxyphenyl)-6-(4-methylpiperazino)-2-(2-pyridinyl)-5-pyrimidinecarbonitrile
CID 3379226
N,N-dimethylcarbamic acid [4-[6-(trifluoromethyl)-2-imidazo[1,2-a]pyridinyl]phenyl] ester
CID 852397
(4-Propan-2-ylphenyl) 4-(5-cyano-2-pyridinyl)piperazine-1-carboxylate
CID 139547672
1-[4-(2,6-Difluorophenoxy)-5-pyridin-2-yl-2-pyridinyl]-3-methylurea
CID 150436720
Methyl 4-[2-[4-[(5-methyl-2-pyridinyl)amino]phenoxy]-3-pyridinyl]-1-piperidinecarboxylate
CID 59374325
2-(4-Methoxyphenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 695685
1-(4-(3-Methoxyphenyl)cyclohex-3-enyl)-4-(pyridin-2-yl)piperazine
CID 10948076
N-(4-phenoxyphenyl)-4-[3-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 44346427

Frequently Asked Questions

What is the IUPAC name of [4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of [4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate (CID 11317370) is [4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for [4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for [4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is Cc1ccc(CCc2ccc(OC(=O)N3CCN(c4ccc(C(F)(F)F)cn4)CC3)cc2)nc1.
What is the InChIKey of [4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is VIKKUYZFMNIVAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N4O2/c1-18-2-7-21(29-16-18)8-3-19-4-9-22(10-5-19)34-24(33)32-14-12-31(13-15-32)23-11-6-20(17-30-23)25(26,27)28/h2,4-7,9-11,16-17H,3,8,12-15H2,1H3.
What are the key properties of [4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate?
[4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 470.50 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-methyl-2-pyridinyl)ethyl]phenyl] 4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 11317370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).