1-[(2-methylbenzoyl)amino]-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea

C23H28F3N5O2 — CID 71940604

IUPAC1-[(2-methylbenzoyl)amino]-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea
SMILESCc1ccccc1C(=O)NNC(=O)NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H28F3N5O2/c1-17-6-2-3-9-20(17)21(32)28-29-22(33)27-10-5-11-30-12-14-31(15-13-30)19-8-4-7-18(16-19)23(24,25)26/h2-4,6-9,16H,5,10-15H2,1H3,(H,28,32)(H2,27,29,33)
InChIKeyFTQRYUVERYNQBC-UHFFFAOYSA-N
MW463.50 g/mol
LogP3.17
Rot. Bonds6

About 1-[(2-methylbenzoyl)amino]-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea

1-[(2-methylbenzoyl)amino]-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea (PubChem CID 71940604) has the molecular formula C23H28F3N5O2 and a molecular weight of 463.50 g/mol. Its IUPAC name is 1-[(2-methylbenzoyl)amino]-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-[(2-methylbenzoyl)amino]-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea
PubChem CID71940604
Molecular FormulaC23H28F3N5O2
Molecular Weight463.50 g/mol
Exact Mass463.22
IUPAC Name1-[(2-methylbenzoyl)amino]-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea
SMILESCc1ccccc1C(=O)NNC(=O)NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C23H28F3N5O2/c1-17-6-2-3-9-20(17)21(32)28-29-22(33)27-10-5-11-30-12-14-31(15-13-30)19-8-4-7-18(16-19)23(24,25)26/h2-4,6-9,16H,5,10-15H2,1H3,(H,28,32)(H2,27,29,33)
InChIKeyFTQRYUVERYNQBC-UHFFFAOYSA-N
XLogP3.17
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.50
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylbenzoyl)amino]-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea?
The IUPAC name of 1-[(2-methylbenzoyl)amino]-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea (CID 71940604) is 1-[(2-methylbenzoyl)amino]-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea.
What is the SMILES notation for 1-[(2-methylbenzoyl)amino]-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea?
The canonical SMILES for 1-[(2-methylbenzoyl)amino]-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea is Cc1ccccc1C(=O)NNC(=O)NCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-[(2-methylbenzoyl)amino]-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea?
The InChIKey is FTQRYUVERYNQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N5O2/c1-17-6-2-3-9-20(17)21(32)28-29-22(33)27-10-5-11-30-12-14-31(15-13-30)19-8-4-7-18(16-19)23(24,25)26/h2-4,6-9,16H,5,10-15H2,1H3,(H,28,32)(H2,27,29,33).
What are the key properties of 1-[(2-methylbenzoyl)amino]-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea?
1-[(2-methylbenzoyl)amino]-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea has a molecular weight of 463.50 g/mol, XLogP of 3.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylbenzoyl)amino]-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea is sourced from PubChem (CID 71940604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).