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

C24H29ClF3N5O2 — CID 11519118

IUPAC3-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
SMILESO=C(NCCN(CCN1CCCCC1)C(=O)Nc1cccc(Cl)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H29ClF3N5O2/c25-19-7-5-9-21(17-19)31-23(35)33(15-14-32-11-2-1-3-12-32)13-10-29-22(34)30-20-8-4-6-18(16-20)24(26,27)28/h4-9,16-17H,1-3,10-15H2,(H,31,35)(H2,29,30,34)
InChIKeyCCSPGWRVKRBTNC-UHFFFAOYSA-N
MW511.98 g/mol
LogP5.50
Rot. Bonds8

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

3-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea (PubChem CID 11519118) has the molecular formula C24H29ClF3N5O2 and a molecular weight of 511.98 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea.

Molecular Properties

Compound Name3-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
PubChem CID11519118
Molecular FormulaC24H29ClF3N5O2
Molecular Weight511.98 g/mol
Exact Mass511.20
IUPAC Name3-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
SMILESO=C(NCCN(CCN1CCCCC1)C(=O)Nc1cccc(Cl)c1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H29ClF3N5O2/c25-19-7-5-9-21(17-19)31-23(35)33(15-14-32-11-2-1-3-12-32)13-10-29-22(34)30-20-8-4-6-18(16-20)24(26,27)28/h4-9,16-17H,1-3,10-15H2,(H,31,35)(H2,29,30,34)
InChIKeyCCSPGWRVKRBTNC-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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Related Compounds

1-[2-[(4-chlorophenyl)carbamoylamino]ethyl]-1-(2-piperidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 11684918
1-[3-(trifluoromethyl)phenyl]-3-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea
CID 90486688
1-[2-[[4-(diethylamino)phenyl]carbamothioylamino]ethyl]-1-(2-pyrrolidin-1-ylethyl)-3-[4-(trifluoromethyl)phenyl]urea
CID 87621893
N-(2-piperidin-1-ylethyl)-3-(trifluoromethyl)aniline
CID 54807271
N-(3-chlorophenyl)-3-[3-(trifluoromethyl)anilino]propanamide
CID 109037972
1-[[1-[(3-chlorophenyl)methyl]piperidin-4-yl]methyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 23609211
N-(3-chlorophenyl)-3-piperidin-1-ylpropanamide chloride
CID 53313683
1-(6-aminohexyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 107844330
N-(3-chlorophenyl)-2-(2-pyrrolidin-1-ylethylamino)acetamide
CID 55023239
1-propyl-1-(1-propylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 126696237
1-[(4-chlorophenyl)methyl]-1-[3-(2-methylpiperidin-1-yl)propyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 42708841
1-[2-(dimethylamino)ethyl]-1-[2-(phenylcarbamoylamino)ethyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11618993

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea?
The IUPAC name of 3-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea (CID 11519118) is 3-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea.
What is the SMILES notation for 3-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea?
The canonical SMILES for 3-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea is O=C(NCCN(CCN1CCCCC1)C(=O)Nc1cccc(Cl)c1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 3-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea?
The InChIKey is CCSPGWRVKRBTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29ClF3N5O2/c25-19-7-5-9-21(17-19)31-23(35)33(15-14-32-11-2-1-3-12-32)13-10-29-22(34)30-20-8-4-6-18(16-20)24(26,27)28/h4-9,16-17H,1-3,10-15H2,(H,31,35)(H2,29,30,34).
What are the key properties of 3-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea?
3-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]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 3-(3-chlorophenyl)-1-(2-piperidin-1-ylethyl)-1-[2-[[3-(trifluoromethyl)phenyl]carbamoylamino]ethyl]urea is sourced from PubChem (CID 11519118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).