1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-(2-piperidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea

C24H29ClF3N5O2 — CID 11684918

IUPAC1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-(2-piperidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCN(CCN1CCCCC1)C(=O)Nc1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H29ClF3N5O2/c25-19-6-10-20(11-7-19)30-22(34)29-12-15-33(17-16-32-13-2-1-3-14-32)23(35)31-21-8-4-18(5-9-21)24(26,27)28/h4-11H,1-3,12-17H2,(H,31,35)(H2,29,30,34)
InChIKeyXRGMENNYGADWQJ-UHFFFAOYSA-N
MW511.98 g/mol
LogP5.50
Rot. Bonds8

About 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-(2-piperidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea

1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-(2-piperidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 11684918) has the molecular formula C24H29ClF3N5O2 and a molecular weight of 511.98 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-(2-piperidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-(2-piperidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID11684918
Molecular FormulaC24H29ClF3N5O2
Molecular Weight511.98 g/mol
Exact Mass511.20
IUPAC Name1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-(2-piperidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(NCCN(CCN1CCCCC1)C(=O)Nc1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H29ClF3N5O2/c25-19-6-10-20(11-7-19)30-22(34)29-12-15-33(17-16-32-13-2-1-3-14-32)23(35)31-21-8-4-18(5-9-21)24(26,27)28/h4-11H,1-3,12-17H2,(H,31,35)(H2,29,30,34)
InChIKeyXRGMENNYGADWQJ-UHFFFAOYSA-N
XLogP5.50
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.98
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-(2-piperidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-(2-piperidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea (CID 11684918) is 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-(2-piperidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-(2-piperidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-(2-piperidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea is O=C(NCCN(CCN1CCCCC1)C(=O)Nc1ccc(C(F)(F)F)cc1)Nc1ccc(Cl)cc1.
What is the InChIKey of 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-(2-piperidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is XRGMENNYGADWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N5O2/c25-19-6-10-20(11-7-19)30-22(34)29-12-15-33(17-16-32-13-2-1-3-14-32)23(35)31-21-8-4-18(5-9-21)24(26,27)28/h4-11H,1-3,12-17H2,(H,31,35)(H2,29,30,34).
What are the key properties of 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-(2-piperidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea?
1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-(2-piperidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 511.98 g/mol, XLogP of 5.50, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-(2-piperidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11684918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).