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

C24H29F3N4O2S — CID 135143931

IUPAC1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfanylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(SN2CCCC2CN2CCC(O)CC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H29F3N4O2S/c25-24(26,27)17-3-5-18(6-4-17)28-23(33)29-19-7-9-22(10-8-19)34-31-13-1-2-20(31)16-30-14-11-21(32)12-15-30/h3-10,20-21,32H,1-2,11-16H2,(H2,28,29,33)
InChIKeyMAPIONYETMTNQH-UHFFFAOYSA-N
MW494.58 g/mol
LogP5.28
Rot. Bonds6

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

1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfanylphenyl]-3-[4-(trifluoromethyl)phenyl]urea (PubChem CID 135143931) has the molecular formula C24H29F3N4O2S and a molecular weight of 494.58 g/mol. Its IUPAC name is 1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfanylphenyl]-3-[4-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfanylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
PubChem CID135143931
Molecular FormulaC24H29F3N4O2S
Molecular Weight494.58 g/mol
Exact Mass494.20
IUPAC Name1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfanylphenyl]-3-[4-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1ccc(SN2CCCC2CN2CCC(O)CC2)cc1)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H29F3N4O2S/c25-24(26,27)17-3-5-18(6-4-17)28-23(33)29-19-7-9-22(10-8-19)34-31-13-1-2-20(31)16-30-14-11-21(32)12-15-30/h3-10,20-21,32H,1-2,11-16H2,(H2,28,29,33)
InChIKeyMAPIONYETMTNQH-UHFFFAOYSA-N
XLogP5.28
TPSA67.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.58
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfanylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfanylphenyl]-3-[4-(trifluoromethyl)phenyl]urea (CID 135143931) is 1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfanylphenyl]-3-[4-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfanylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfanylphenyl]-3-[4-(trifluoromethyl)phenyl]urea is O=C(Nc1ccc(SN2CCCC2CN2CCC(O)CC2)cc1)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfanylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
The InChIKey is MAPIONYETMTNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O2S/c25-24(26,27)17-3-5-18(6-4-17)28-23(33)29-19-7-9-22(10-8-19)34-31-13-1-2-20(31)16-30-14-11-21(32)12-15-30/h3-10,20-21,32H,1-2,11-16H2,(H2,28,29,33).
What are the key properties of 1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfanylphenyl]-3-[4-(trifluoromethyl)phenyl]urea?
1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfanylphenyl]-3-[4-(trifluoromethyl)phenyl]urea has a molecular weight of 494.58 g/mol, XLogP of 5.28, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(4-hydroxypiperidin-1-yl)methyl]pyrrolidin-1-yl]sulfanylphenyl]-3-[4-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 135143931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).