1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

C28H33F3N4O3S — CID 11168988

IUPAC1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESC[C@@H]1CCC[C@H](C)N1C[C@H](CNS(=O)(=O)c1cccc2ccccc12)NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H33F3N4O3S/c1-19-8-5-9-20(2)35(19)18-24(34-27(36)33-23-13-7-12-22(16-23)28(29,30)31)17-32-39(37,38)26-15-6-11-21-10-3-4-14-25(21)26/h3-4,6-7,10-16,19-20,24,32H,5,8-9,17-18H2,1-2H3,(H2,33,34,36)/t19-,20+,24-/m0/s1
InChIKeyFXICGCLILQYDJM-ROKPMTFOSA-N
MW562.66 g/mol
LogP5.59
Rot. Bonds8

About 1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea

1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (PubChem CID 11168988) has the molecular formula C28H33F3N4O3S and a molecular weight of 562.66 g/mol. Its IUPAC name is 1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
PubChem CID11168988
Molecular FormulaC28H33F3N4O3S
Molecular Weight562.66 g/mol
Exact Mass562.22
IUPAC Name1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
SMILESC[C@@H]1CCC[C@H](C)N1C[C@H](CNS(=O)(=O)c1cccc2ccccc12)NC(=O)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H33F3N4O3S/c1-19-8-5-9-20(2)35(19)18-24(34-27(36)33-23-13-7-12-22(16-23)28(29,30)31)17-32-39(37,38)26-15-6-11-21-10-3-4-14-25(21)26/h3-4,6-7,10-16,19-20,24,32H,5,8-9,17-18H2,1-2H3,(H2,33,34,36)/t19-,20+,24-/m0/s1
InChIKeyFXICGCLILQYDJM-ROKPMTFOSA-N
XLogP5.59
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.66
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-(4-methoxyphenyl)urea
CID 11237788
N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 44526975
N-[(2R)-3-(2,6-dimethylpiperidin-1-yl)-2-hydroxypropyl]-3-(trifluoromethyl)benzenesulfonamide
CID 45480715
N-[3-(trifluoromethyl)phenyl]naphthalene-1-sulfonamide
CID 3814100
N-[2-(2,6-dimethylpiperidin-1-yl)ethyl]naphthalene-1-sulfonamide;hydrochloride
CID 173425758
N-[(2R)-3-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]-2,3-dimethoxybenzenesulfonamide;7-(trifluoromethyl)quinoline-5-sulfonic acid
CID 161282850
1-(1-hydroxy-3-methoxypropan-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 106184189
2,3-dichloro-N-[3-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-hydroxypropyl]benzenesulfonamide
CID 69367440
4-(propan-2-ylsulfonylamino)-N-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 20628883
2-[(2R)-2-(3,4-dimethoxyphenyl)-6-methylpiperidin-1-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 143179483
N-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropyl]naphthalene-1-sulfonamide;2,2,2-trifluoroacetic acid
CID 158430386
2-[cycloheptyl(methyl)amino]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 16577679

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea (CID 11168988) is 1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is C[C@@H]1CCC[C@H](C)N1C[C@H](CNS(=O)(=O)c1cccc2ccccc12)NC(=O)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
The InChIKey is FXICGCLILQYDJM-ROKPMTFOSA-N. The full InChI is InChI=1S/C28H33F3N4O3S/c1-19-8-5-9-20(2)35(19)18-24(34-27(36)33-23-13-7-12-22(16-23)28(29,30)31)17-32-39(37,38)26-15-6-11-21-10-3-4-14-25(21)26/h3-4,6-7,10-16,19-20,24,32H,5,8-9,17-18H2,1-2H3,(H2,33,34,36)/t19-,20+,24-/m0/s1.
What are the key properties of 1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea?
1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea has a molecular weight of 562.66 g/mol, XLogP of 5.59, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-3-(naphthalen-1-ylsulfonylamino)propan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 11168988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).