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

C24H21ClF3N5O2 — CID 46042109

IUPAC1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCN(C(=O)c3ccccc3Cl)CC2)nc1
InChIInChI=1S/C24H21ClF3N5O2/c25-20-4-2-1-3-19(20)22(34)33-13-11-32(12-14-33)21-10-9-18(15-29-21)31-23(35)30-17-7-5-16(6-8-17)24(26,27)28/h1-10,15H,11-14H2,(H2,30,31,35)
InChIKeyCKWMVHFIIWVUQD-UHFFFAOYSA-N
MW503.91 g/mol
LogP5.36
Rot. Bonds4

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

1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 46042109) has the molecular formula C24H21ClF3N5O2 and a molecular weight of 503.91 g/mol. Its IUPAC name is 1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID46042109
Molecular FormulaC24H21ClF3N5O2
Molecular Weight503.91 g/mol
Exact Mass503.13
IUPAC Name1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCN(C(=O)c3ccccc3Cl)CC2)nc1
InChIInChI=1S/C24H21ClF3N5O2/c25-20-4-2-1-3-19(20)22(34)33-13-11-32(12-14-33)21-10-9-18(15-29-21)31-23(35)30-17-7-5-16(6-8-17)24(26,27)28/h1-10,15H,11-14H2,(H2,30,31,35)
InChIKeyCKWMVHFIIWVUQD-UHFFFAOYSA-N
XLogP5.36
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.91
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(2,4-difluorophenyl)urea
CID 42850132
1-[6-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46053555
1-(2-chlorophenyl)-3-[6-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]urea
CID 83290375
1-[6-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 42850224
N-(2-chlorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 55351597
1-pentyl-3-[6-[4-[2-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-pyridinyl]urea
CID 11328730
(2-chloro-4-fluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46628408
N-[6-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 46041909
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
N-[6-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide
CID 42850069
1-(6-pyrrolidin-1-yl-3-pyridinyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 55740451
N-[6-[4-(3-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-(trifluoromethyl)benzamide
CID 42856885

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 46042109) is 1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(N2CCN(C(=O)c3ccccc3Cl)CC2)nc1.
What is the InChIKey of 1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is CKWMVHFIIWVUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClF3N5O2/c25-20-4-2-1-3-19(20)22(34)33-13-11-32(12-14-33)21-10-9-18(15-29-21)31-23(35)30-17-7-5-16(6-8-17)24(26,27)28/h1-10,15H,11-14H2,(H2,30,31,35).
What are the key properties of 1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 503.91 g/mol, XLogP of 5.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-(2-chlorobenzoyl)piperazin-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 46042109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).