N-cyclopropyl-N-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide

C21H30F3N3O2S — CID 143546288

IUPACN-cyclopropyl-N-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide
SMILESCC(C)NCCC(=O)N1CCCC(N(C2CC2)S(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H30F3N3O2S/c1-15(2)25-11-10-20(28)26-12-4-6-18(14-26)27(17-8-9-17)30(29)19-7-3-5-16(13-19)21(22,23)24/h3,5,7,13,15,17-18,25H,4,6,8-12,14H2,1-2H3
InChIKeyIUCOYZHGQVJNPW-UHFFFAOYSA-N
MW445.55 g/mol
LogP3.57
Rot. Bonds8

About N-cyclopropyl-N-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide

N-cyclopropyl-N-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide (PubChem CID 143546288) has the molecular formula C21H30F3N3O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-cyclopropyl-N-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide
PubChem CID143546288
Molecular FormulaC21H30F3N3O2S
Molecular Weight445.55 g/mol
Exact Mass445.20
IUPAC NameN-cyclopropyl-N-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide
SMILESCC(C)NCCC(=O)N1CCCC(N(C2CC2)S(=O)c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C21H30F3N3O2S/c1-15(2)25-11-10-20(28)26-12-4-6-18(14-26)27(17-8-9-17)30(29)19-7-3-5-16(13-19)21(22,23)24/h3,5,7,13,15,17-18,25H,4,6,8-12,14H2,1-2H3
InChIKeyIUCOYZHGQVJNPW-UHFFFAOYSA-N
XLogP3.57
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-[4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]-2-methylpropanoate
CID 143781759
N-[1-[2-(benzylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfinamide
CID 143560383
1-(3-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)anilino]ethanone
CID 109006549
1-[(3S)-3-[(1S)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 124690087
1-[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 125119581
1-(3-hydroxypiperidin-1-yl)-3-(propan-2-ylamino)propan-1-one
CID 60852155
3-(3-methylpiperidin-1-yl)-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide
CID 108952355
1-[3-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one;hydrochloride
CID 119488101
N-cyclopropyl-N-[1-[(2S)-4-methyl-2-(3-methylbutylamino)pentanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 24877155
N-[(3S)-1-(3-amino-5-methylhexanoyl)piperidin-3-yl]-N-cyclopropyl-3-(trifluoromethyl)benzenesulfonamide
CID 24877270
ethane;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetate
CID 143560357
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
CID 119593171

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide?
The IUPAC name of N-cyclopropyl-N-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide (CID 143546288) is N-cyclopropyl-N-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide.
What is the SMILES notation for N-cyclopropyl-N-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide?
The canonical SMILES for N-cyclopropyl-N-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide is CC(C)NCCC(=O)N1CCCC(N(C2CC2)S(=O)c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N-cyclopropyl-N-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide?
The InChIKey is IUCOYZHGQVJNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N3O2S/c1-15(2)25-11-10-20(28)26-12-4-6-18(14-26)27(17-8-9-17)30(29)19-7-3-5-16(13-19)21(22,23)24/h3,5,7,13,15,17-18,25H,4,6,8-12,14H2,1-2H3.
What are the key properties of N-cyclopropyl-N-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide?
N-cyclopropyl-N-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide has a molecular weight of 445.55 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide is sourced from PubChem (CID 143546288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).