(3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide

C22H22Cl2F2N2O2 — CID 42642010

IUPAC(3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
SMILESO=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C22H22Cl2F2N2O2/c23-17-3-1-2-13(20(17)24)12-28(15-5-6-15)21(29)16-11-27-9-8-22(16,30)14-4-7-18(25)19(26)10-14/h1-4,7,10,15-16,27,30H,5-6,8-9,11-12H2/t16-,22+/m1/s1
InChIKeyFWYULHNNWLZLLU-ZHRRBRCNSA-N
MW455.33 g/mol
LogP4.26
Rot. Bonds5

About (3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide

(3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide (PubChem CID 42642010) has the molecular formula C22H22Cl2F2N2O2 and a molecular weight of 455.33 g/mol. Its IUPAC name is (3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
PubChem CID42642010
Molecular FormulaC22H22Cl2F2N2O2
Molecular Weight455.33 g/mol
Exact Mass454.10
IUPAC Name(3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
SMILESO=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cccc(Cl)c1Cl)C1CC1
InChIInChI=1S/C22H22Cl2F2N2O2/c23-17-3-1-2-13(20(17)24)12-28(15-5-6-15)21(29)16-11-27-9-8-22(16,30)14-4-7-18(25)19(26)10-14/h1-4,7,10,15-16,27,30H,5-6,8-9,11-12H2/t16-,22+/m1/s1
InChIKeyFWYULHNNWLZLLU-ZHRRBRCNSA-N
XLogP4.26
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.33
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,3'S)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 57403067
(3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
CID 42641905
(3S,4R)-N-[[2-chloro-5-(3-methoxypropyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
CID 42642011
N-[1-(3,4-dichlorophenyl)-3-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]propyl]-2-phenylacetamide
CID 44536576
(3R,3'S)-N-cyclopropyl-N-[(2,5-dichlorophenyl)methyl]-5,6-difluorospiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
CID 57394340
N-benzyl-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)pentanamide
CID 9892582
N-[2-(3,4-dichlorophenyl)-2-(4-hydroxy-4-phenylpiperidin-1-yl)ethyl]-2-phenylacetamide
CID 15434909
(2R)-N-[1-[(3-chlorophenyl)methyl]piperidin-4-yl]-2-[(1R)-3,3-difluorocyclopentyl]-2-hydroxy-2-phenylacetamide
CID 15886932
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-2-(3,4-dichlorophenyl)butanamide
CID 23567645
(3S,4R)-N-[[5-[[acetyl(methyl)amino]methyl]-2-chlorophenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
CID 42642356
(3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide
CID 42642467
(3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-methoxypiperidine-3-carboxamide
CID 42642468

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide (CID 42642010) is (3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide is O=C([C@H]1CNCC[C@]1(O)c1ccc(F)c(F)c1)N(Cc1cccc(Cl)c1Cl)C1CC1.
What is the InChIKey of (3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?
The InChIKey is FWYULHNNWLZLLU-ZHRRBRCNSA-N. The full InChI is InChI=1S/C22H22Cl2F2N2O2/c23-17-3-1-2-13(20(17)24)12-28(15-5-6-15)21(29)16-11-27-9-8-22(16,30)14-4-7-18(25)19(26)10-14/h1-4,7,10,15-16,27,30H,5-6,8-9,11-12H2/t16-,22+/m1/s1.
What are the key properties of (3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?
(3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide has a molecular weight of 455.33 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-cyclopropyl-N-[(2,3-dichlorophenyl)methyl]-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 42642010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).