1-benzyl-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea

C22H25ClF3N5O2 — CID 56516825

IUPAC1-benzyl-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C22H25ClF3N5O2/c1-29(15-16-5-3-2-4-6-16)21(33)27-8-7-19(32)30-9-11-31(12-10-30)20-18(23)13-17(14-28-20)22(24,25)26/h2-6,13-14H,7-12,15H2,1H3,(H,27,33)
InChIKeyXVXCJROFZFVIFZ-UHFFFAOYSA-N
MW483.92 g/mol
LogP3.63
Rot. Bonds6

About 1-benzyl-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea

1-benzyl-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea (PubChem CID 56516825) has the molecular formula C22H25ClF3N5O2 and a molecular weight of 483.92 g/mol. Its IUPAC name is 1-benzyl-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea.

Molecular Properties

Compound Name1-benzyl-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
PubChem CID56516825
Molecular FormulaC22H25ClF3N5O2
Molecular Weight483.92 g/mol
Exact Mass483.16
IUPAC Name1-benzyl-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
SMILESCN(Cc1ccccc1)C(=O)NCCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C22H25ClF3N5O2/c1-29(15-16-5-3-2-4-6-16)21(33)27-8-7-19(32)30-9-11-31(12-10-30)20-18(23)13-17(14-28-20)22(24,25)26/h2-6,13-14H,7-12,15H2,1H3,(H,27,33)
InChIKeyXVXCJROFZFVIFZ-UHFFFAOYSA-N
XLogP3.63
TPSA68.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.92
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-benzyl-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea with MolForge

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Related Compounds

N-[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl]-2-phenylacetamide
CID 27826647
N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
CID 46589113
N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-2-methoxybenzamide
CID 17476375
tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
CID 46449352
[2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-oxoethyl] 2-phenylacetate
CID 55319526
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one
CID 55770993
1-benzyl-3-[3-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56505549
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 46562493
2-(2-acetylanilino)-1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanone
CID 37480568
1-benzyl-3-[3-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56515712
1-benzyl-1-methyl-3-[3-oxo-3-[4-[3-(2,2,2-trifluoroethoxy)propyl]piperazin-1-yl]propyl]urea
CID 56505477
N-benzyl-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 9041027

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea?
The IUPAC name of 1-benzyl-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea (CID 56516825) is 1-benzyl-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea.
What is the SMILES notation for 1-benzyl-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea?
The canonical SMILES for 1-benzyl-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea is CN(Cc1ccccc1)C(=O)NCCC(=O)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of 1-benzyl-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea?
The InChIKey is XVXCJROFZFVIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N5O2/c1-29(15-16-5-3-2-4-6-16)21(33)27-8-7-19(32)30-9-11-31(12-10-30)20-18(23)13-17(14-28-20)22(24,25)26/h2-6,13-14H,7-12,15H2,1H3,(H,27,33).
What are the key properties of 1-benzyl-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea?
1-benzyl-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea has a molecular weight of 483.92 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea is sourced from PubChem (CID 56516825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).