benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

C23H21ClF3N5O2 — CID 87266599

IUPACbenzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1
InChIInChI=1S/C23H21ClF3N5O2/c24-20-19(23(25,26)27)14-28-21(30-20)29-17-6-8-18(9-7-17)31-10-12-32(13-11-31)22(33)34-15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,28,29,30)
InChIKeyZVJSXBPUXOCHRX-UHFFFAOYSA-N
MW491.90 g/mol
LogP5.35
Rot. Bonds5

About benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate

benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (PubChem CID 87266599) has the molecular formula C23H21ClF3N5O2 and a molecular weight of 491.90 g/mol. Its IUPAC name is benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
PubChem CID87266599
Molecular FormulaC23H21ClF3N5O2
Molecular Weight491.90 g/mol
Exact Mass491.13
IUPAC Namebenzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1
InChIInChI=1S/C23H21ClF3N5O2/c24-20-19(23(25,26)27)14-28-21(30-20)29-17-6-8-18(9-7-17)31-10-12-32(13-11-31)22(33)34-15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,28,29,30)
InChIKeyZVJSXBPUXOCHRX-UHFFFAOYSA-N
XLogP5.35
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.90
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methyl carbamate
CID 175488433
4-[4-[[4-[4-(methylamino)-4-oxo-1-phenylbutan-2-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylic acid
CID 71209293
lithium;benzoic acid;tert-butyl 4-[4-[[4-ethyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 175282525
tert-butyl N-[1-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-4-yl]carbamate
CID 86675723
benzyl 4-(4-hydroxyphenyl)piperazine-1-carboxylate
CID 54123735
benzyl 4-(7-chloro-1,8-naphthyridin-3-yl)piperazine-1-carboxylate
CID 168978371
4-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 175343864
1-[4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118464953
benzyl 4-[4-[[2-(4-methoxyphenyl)acetyl]amino]phenyl]piperazine-1-carboxylate
CID 59419487
tert-butyl 4-[4-[[4-(4-amino-4-oxo-1-phenylbutan-2-yl)-5-methylpyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate
CID 90007319
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
pyridin-4-ylmethyl 4-phenylpiperazine-1-carboxylate
CID 44511304

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate (CID 87266599) is benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is O=C(OCc1ccccc1)N1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.
What is the InChIKey of benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
The InChIKey is ZVJSXBPUXOCHRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5O2/c24-20-19(23(25,26)27)14-28-21(30-20)29-17-6-8-18(9-7-17)31-10-12-32(13-11-31)22(33)34-15-16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,28,29,30).
What are the key properties of benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate?
benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate has a molecular weight of 491.90 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 87266599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).