N-[(2,4-difluorophenyl)methyl]-4-[3-(4-fluorophenyl)sulfanylpropanoylamino]piperidine-4-carboxamide

C22H24F3N3O2S — CID 23795605

IUPACN-[(2,4-difluorophenyl)methyl]-4-[3-(4-fluorophenyl)sulfanylpropanoylamino]piperidine-4-carboxamide
SMILESO=C(CCSc1ccc(F)cc1)NC1(C(=O)NCc2ccc(F)cc2F)CCNCC1
InChIInChI=1S/C22H24F3N3O2S/c23-16-3-5-18(6-4-16)31-12-7-20(29)28-22(8-10-26-11-9-22)21(30)27-14-15-1-2-17(24)13-19(15)25/h1-6,13,26H,7-12,14H2,(H,27,30)(H,28,29)
InChIKeySWHMVTRKYJAKKI-UHFFFAOYSA-N
MW451.51 g/mol
LogP3.14
Rot. Bonds8

About N-[(2,4-difluorophenyl)methyl]-4-[3-(4-fluorophenyl)sulfanylpropanoylamino]piperidine-4-carboxamide

N-[(2,4-difluorophenyl)methyl]-4-[3-(4-fluorophenyl)sulfanylpropanoylamino]piperidine-4-carboxamide (PubChem CID 23795605) has the molecular formula C22H24F3N3O2S and a molecular weight of 451.51 g/mol. Its IUPAC name is N-[(2,4-difluorophenyl)methyl]-4-[3-(4-fluorophenyl)sulfanylpropanoylamino]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2,4-difluorophenyl)methyl]-4-[3-(4-fluorophenyl)sulfanylpropanoylamino]piperidine-4-carboxamide
PubChem CID23795605
Molecular FormulaC22H24F3N3O2S
Molecular Weight451.51 g/mol
Exact Mass451.15
IUPAC NameN-[(2,4-difluorophenyl)methyl]-4-[3-(4-fluorophenyl)sulfanylpropanoylamino]piperidine-4-carboxamide
SMILESO=C(CCSc1ccc(F)cc1)NC1(C(=O)NCc2ccc(F)cc2F)CCNCC1
InChIInChI=1S/C22H24F3N3O2S/c23-16-3-5-18(6-4-16)31-12-7-20(29)28-22(8-10-26-11-9-22)21(30)27-14-15-1-2-17(24)13-19(15)25/h1-6,13,26H,7-12,14H2,(H,27,30)(H,28,29)
InChIKeySWHMVTRKYJAKKI-UHFFFAOYSA-N
XLogP3.14
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.51
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2,4-difluorophenyl)methyl]-4-[[2-(4-methylpyrimidin-2-yl)sulfanylacetyl]amino]piperidine-4-carboxamide
CID 23851701
N-[(2,4-difluorophenyl)methyl]-4-[(4-fluoronaphthalene-1-carbonyl)amino]piperidine-4-carboxamide
CID 3805914
4,5-dichloro-N-[4-[(2,4-difluorophenyl)methylcarbamoyl]piperidin-4-yl]-1,2-thiazole-3-carboxamide
CID 23761712
N-[(2,4-difluorophenyl)methyl]-4-[[4-(2,5-dimethylpyrrol-1-yl)benzoyl]amino]piperidine-4-carboxamide
CID 23850406
4-[[(E)-3-(4-chloro-2-fluorophenyl)prop-2-enoyl]amino]-N-[(2,4-difluorophenyl)methyl]piperidine-4-carboxamide
CID 74227983
1-[3-(4-fluorophenyl)sulfanylpropanoylamino]cyclopentane-1-carboxylic acid
CID 43351108
N-[(2,4-difluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxamide
CID 55166503
N-[(2,4-difluorophenyl)methyl]-2-piperidin-4-ylacetamide;hydrochloride
CID 119708033
1-amino-N-[(2,4-difluorophenyl)methyl]cyclohexane-1-carboxamide
CID 62228717
3-(4-fluorophenyl)sulfanyl-N-(1-phenylcyclobutyl)propanamide
CID 55462573
3-(7-azabicyclo[2.2.1]heptan-1-yl)-N-[(2,4-difluorophenyl)methyl]propanamide
CID 177352127
N-(2-aminoethyl)-3-(4-fluorophenyl)sulfanylpropanamide;hydrochloride
CID 119384723

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-difluorophenyl)methyl]-4-[3-(4-fluorophenyl)sulfanylpropanoylamino]piperidine-4-carboxamide?
The IUPAC name of N-[(2,4-difluorophenyl)methyl]-4-[3-(4-fluorophenyl)sulfanylpropanoylamino]piperidine-4-carboxamide (CID 23795605) is N-[(2,4-difluorophenyl)methyl]-4-[3-(4-fluorophenyl)sulfanylpropanoylamino]piperidine-4-carboxamide.
What is the SMILES notation for N-[(2,4-difluorophenyl)methyl]-4-[3-(4-fluorophenyl)sulfanylpropanoylamino]piperidine-4-carboxamide?
The canonical SMILES for N-[(2,4-difluorophenyl)methyl]-4-[3-(4-fluorophenyl)sulfanylpropanoylamino]piperidine-4-carboxamide is O=C(CCSc1ccc(F)cc1)NC1(C(=O)NCc2ccc(F)cc2F)CCNCC1.
What is the InChIKey of N-[(2,4-difluorophenyl)methyl]-4-[3-(4-fluorophenyl)sulfanylpropanoylamino]piperidine-4-carboxamide?
The InChIKey is SWHMVTRKYJAKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O2S/c23-16-3-5-18(6-4-16)31-12-7-20(29)28-22(8-10-26-11-9-22)21(30)27-14-15-1-2-17(24)13-19(15)25/h1-6,13,26H,7-12,14H2,(H,27,30)(H,28,29).
What are the key properties of N-[(2,4-difluorophenyl)methyl]-4-[3-(4-fluorophenyl)sulfanylpropanoylamino]piperidine-4-carboxamide?
N-[(2,4-difluorophenyl)methyl]-4-[3-(4-fluorophenyl)sulfanylpropanoylamino]piperidine-4-carboxamide has a molecular weight of 451.51 g/mol, XLogP of 3.14, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-difluorophenyl)methyl]-4-[3-(4-fluorophenyl)sulfanylpropanoylamino]piperidine-4-carboxamide is sourced from PubChem (CID 23795605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).