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

C24H29F3N4O4S — CID 135126198

IUPAC1-[4-[(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCC(O)CC2)cc1
InChIInChI=1S/C24H29F3N4O4S/c25-24(26,27)17-3-5-18(6-4-17)28-23(33)29-19-7-9-22(10-8-19)36(34,35)31-13-1-2-20(31)16-30-14-11-21(32)12-15-30/h3-10,20-21,32H,1-2,11-16H2,(H2,28,29,33)/t20-/m0/s1
InChIKeyCFXFHVGCTLQYSO-FQEVSTJZSA-N
MW526.58 g/mol
LogP3.96
Rot. Bonds6

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

1-[4-[(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 135126198) has the molecular formula C24H29F3N4O4S and a molecular weight of 526.58 g/mol. Its IUPAC name is 1-[4-[(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID135126198
Molecular FormulaC24H29F3N4O4S
Molecular Weight526.58 g/mol
Exact Mass526.19
IUPAC Name1-[4-[(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)Nc1ccc(S(=O)(=O)N2CCC[C@H]2CN2CCC(O)CC2)cc1
InChIInChI=1S/C24H29F3N4O4S/c25-24(26,27)17-3-5-18(6-4-17)28-23(33)29-19-7-9-22(10-8-19)36(34,35)31-13-1-2-20(31)16-30-14-11-21(32)12-15-30/h3-10,20-21,32H,1-2,11-16H2,(H2,28,29,33)/t20-/m0/s1
InChIKeyCFXFHVGCTLQYSO-FQEVSTJZSA-N
XLogP3.96
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.58
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 135126198) is 1-[4-[(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]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]2CN2CCC(O)CC2)cc1.
What is the InChIKey of 1-[4-[(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is CFXFHVGCTLQYSO-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H29F3N4O4S/c25-24(26,27)17-3-5-18(6-4-17)28-23(33)29-19-7-9-22(10-8-19)36(34,35)31-13-1-2-20(31)16-30-14-11-21(32)12-15-30/h3-10,20-21,32H,1-2,11-16H2,(H2,28,29,33)/t20-/m0/s1.
What are the key properties of 1-[4-[(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-[(2S)-2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 526.58 g/mol, XLogP of 3.96, 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-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfonylphenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 135126198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).