1-cyclopropyl-3-[[1-(4-fluorophenyl)sulfanyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]urea

C23H22F7N3O2S — CID 163446953

IUPAC1-cyclopropyl-3-[[1-(4-fluorophenyl)sulfanyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]urea
SMILESO=C(NCC1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1Sc1ccc(F)cc1)NC1CC1
InChIInChI=1S/C23H22F7N3O2S/c24-15-3-8-18(9-4-15)36-33-17(12-31-20(34)32-16-5-6-16)7-1-13-11-14(2-10-19(13)33)21(35,22(25,26)27)23(28,29)30/h2-4,8-11,16-17,35H,1,5-7,12H2,(H2,31,32,34)
InChIKeyBDHSNCWISHWTNY-UHFFFAOYSA-N
MW537.50 g/mol
LogP5.43
Rot. Bonds6

About 1-cyclopropyl-3-[[1-(4-fluorophenyl)sulfanyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]urea

1-cyclopropyl-3-[[1-(4-fluorophenyl)sulfanyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]urea (PubChem CID 163446953) has the molecular formula C23H22F7N3O2S and a molecular weight of 537.50 g/mol. Its IUPAC name is 1-cyclopropyl-3-[[1-(4-fluorophenyl)sulfanyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]urea.

Molecular Properties

Compound Name1-cyclopropyl-3-[[1-(4-fluorophenyl)sulfanyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]urea
PubChem CID163446953
Molecular FormulaC23H22F7N3O2S
Molecular Weight537.50 g/mol
Exact Mass537.13
IUPAC Name1-cyclopropyl-3-[[1-(4-fluorophenyl)sulfanyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]urea
SMILESO=C(NCC1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1Sc1ccc(F)cc1)NC1CC1
InChIInChI=1S/C23H22F7N3O2S/c24-15-3-8-18(9-4-15)36-33-17(12-31-20(34)32-16-5-6-16)7-1-13-11-14(2-10-19(13)33)21(35,22(25,26)27)23(28,29)30/h2-4,8-11,16-17,35H,1,5-7,12H2,(H2,31,32,34)
InChIKeyBDHSNCWISHWTNY-UHFFFAOYSA-N
XLogP5.43
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-cyclopropyl-3-[[1-(4-fluorophenyl)sulfanyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]urea?
The IUPAC name of 1-cyclopropyl-3-[[1-(4-fluorophenyl)sulfanyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]urea (CID 163446953) is 1-cyclopropyl-3-[[1-(4-fluorophenyl)sulfanyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]urea.
What is the SMILES notation for 1-cyclopropyl-3-[[1-(4-fluorophenyl)sulfanyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]urea?
The canonical SMILES for 1-cyclopropyl-3-[[1-(4-fluorophenyl)sulfanyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]urea is O=C(NCC1CCc2cc(C(O)(C(F)(F)F)C(F)(F)F)ccc2N1Sc1ccc(F)cc1)NC1CC1.
What is the InChIKey of 1-cyclopropyl-3-[[1-(4-fluorophenyl)sulfanyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]urea?
The InChIKey is BDHSNCWISHWTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F7N3O2S/c24-15-3-8-18(9-4-15)36-33-17(12-31-20(34)32-16-5-6-16)7-1-13-11-14(2-10-19(13)33)21(35,22(25,26)27)23(28,29)30/h2-4,8-11,16-17,35H,1,5-7,12H2,(H2,31,32,34).
What are the key properties of 1-cyclopropyl-3-[[1-(4-fluorophenyl)sulfanyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]urea?
1-cyclopropyl-3-[[1-(4-fluorophenyl)sulfanyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]urea has a molecular weight of 537.50 g/mol, XLogP of 5.43, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[[1-(4-fluorophenyl)sulfanyl-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3,4-dihydro-2H-quinolin-2-yl]methyl]urea is sourced from PubChem (CID 163446953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).