1-[4-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea

C23H28F3N5O3S — CID 178107657

IUPAC1-[4-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCNCC2)cc1
InChIInChI=1S/C23H28F3N5O3S/c24-23(25,26)17-3-5-18(6-4-17)28-22(32)29-19-7-9-21(10-8-19)35(33,34)31-13-1-2-20(31)16-30-14-11-27-12-15-30/h3-10,20,27H,1-2,11-16H2,(H2,28,29,32)/t20-/m0/s1
InChIKeyNSIXJNCXDBYASF-FQEVSTJZSA-N
MW511.57 g/mol
LogP3.41
Rot. Bonds6

About 1-[4-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea

1-[4-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 178107657) has the molecular formula C23H28F3N5O3S and a molecular weight of 511.57 g/mol. Its IUPAC name is 1-[4-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID178107657
Molecular FormulaC23H28F3N5O3S
Molecular Weight511.57 g/mol
Exact Mass511.19
IUPAC Name1-[4-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCNCC2)cc1
InChIInChI=1S/C23H28F3N5O3S/c24-23(25,26)17-3-5-18(6-4-17)28-22(32)29-19-7-9-21(10-8-19)35(33,34)31-13-1-2-20(31)16-30-14-11-27-12-15-30/h3-10,20,27H,1-2,11-16H2,(H2,28,29,32)/t20-/m0/s1
InChIKeyNSIXJNCXDBYASF-FQEVSTJZSA-N
XLogP3.41
TPSA93.78 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.57
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-[4-[[4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate
CID 135125504
1-[4-[nitroso-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]amino]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 176970026
[(2S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 174971358
[(2S)-1-[4-[(4-methylphenyl)carbamoylamino]phenyl]sulfonylpyrrolidin-2-yl]methyl 4-methylbenzenesulfonate;1-(4-methylphenyl)-3-[4-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]urea
CID 161255000
(2S)-1-[4-[(4-hydroxyphenyl)carbamoylamino]phenyl]sulfonyl-N-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 139524558
(2S)-1-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 166725245
1-(4-methylphenyl)-3-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]urea
CID 7286214
(2S)-2-(hydroxymethyl)-N-[4-(trifluoromethyl)phenyl]pyrrolidine-1-carboxamide
CID 78942782
(2S)-1-[4-[[3-methyl-4-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfonylpyrrolidine-2-carboxylic acid
CID 166725231
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 51921006
methyl 4-[(2R)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]sulfonylbenzoate
CID 52505369
N-(4-fluorophenyl)-2-[(2R)-1-(4-fluorophenyl)sulfonylpiperidin-2-yl]acetamide
CID 42065315

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 178107657) is 1-[4-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCNCC2)cc1.
What is the InChIKey of 1-[4-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is NSIXJNCXDBYASF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H28F3N5O3S/c24-23(25,26)17-3-5-18(6-4-17)28-22(32)29-19-7-9-21(10-8-19)35(33,34)31-13-1-2-20(31)16-30-14-11-27-12-15-30/h3-10,20,27H,1-2,11-16H2,(H2,28,29,32)/t20-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 511.57 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2S)-2-(piperazin-1-ylmethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 178107657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).