1-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea

C24H22F5N5O — CID 42850224

IUPAC1-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCN(Cc3c(F)cccc3F)CC2)nc1
InChIInChI=1S/C24H22F5N5O/c25-20-2-1-3-21(26)19(20)15-33-10-12-34(13-11-33)22-9-8-18(14-30-22)32-23(35)31-17-6-4-16(5-7-17)24(27,28)29/h1-9,14H,10-13,15H2,(H2,31,32,35)
InChIKeyZFWWLNPKOHWONY-UHFFFAOYSA-N
MW491.46 g/mol
LogP5.34
Rot. Bonds5

About 1-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 42850224) has the molecular formula C24H22F5N5O and a molecular weight of 491.46 g/mol. Its IUPAC name is 1-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID42850224
Molecular FormulaC24H22F5N5O
Molecular Weight491.46 g/mol
Exact Mass491.17
IUPAC Name1-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCN(Cc3c(F)cccc3F)CC2)nc1
InChIInChI=1S/C24H22F5N5O/c25-20-2-1-3-21(26)19(20)15-33-10-12-34(13-11-33)22-9-8-18(14-30-22)32-23(35)31-17-6-4-16(5-7-17)24(27,28)29/h1-9,14H,10-13,15H2,(H2,31,32,35)
InChIKeyZFWWLNPKOHWONY-UHFFFAOYSA-N
XLogP5.34
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.46
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,5-dimethylphenyl)-3-[6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]urea
CID 46054042
N-[6-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 42857326
1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46042109
1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 55740451
2,4-difluoro-N-[6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 46053731
1-(2,4-difluorophenyl)-3-[6-[4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 42857780
1-[6-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46053555
1-[(2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 78782251
N-[6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 46053857
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 2809988
N-(4-methylphenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]acetamide
CID 29107496
4-(trifluoromethyl)-N-[6-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]-3-pyridinyl]benzamide
CID 42857329

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 42850224) is 1-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCN(Cc3c(F)cccc3F)CC2)nc1.
What is the InChIKey of 1-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is ZFWWLNPKOHWONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F5N5O/c25-20-2-1-3-21(26)19(20)15-33-10-12-34(13-11-33)22-9-8-18(14-30-22)32-23(35)31-17-6-4-16(5-7-17)24(27,28)29/h1-9,14H,10-13,15H2,(H2,31,32,35).
What are the key properties of 1-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 491.46 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 42850224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).