(3S,4R)-N-[[5-[[acetyl(methyl)amino]methyl]-2-chlorophenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide

C26H30ClF2N3O3 — CID 42642356

IUPAC(3S,4R)-N-[[5-[[acetyl(methyl)amino]methyl]-2-chlorophenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
SMILESCC(=O)N(C)Cc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1
InChIInChI=1S/C26H30ClF2N3O3/c1-16(33)31(2)14-17-3-7-22(27)18(11-17)15-32(20-5-6-20)25(34)21-13-30-10-9-26(21,35)19-4-8-23(28)24(29)12-19/h3-4,7-8,11-12,20-21,30,35H,5-6,9-10,13-15H2,1-2H3/t21-,26+/m1/s1
InChIKeyCWWZVKWSKZYMAL-RLWLMLJZSA-N
MW505.99 g/mol
LogP3.58
Rot. Bonds7

About (3S,4R)-N-[[5-[[acetyl(methyl)amino]methyl]-2-chlorophenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide

(3S,4R)-N-[[5-[[acetyl(methyl)amino]methyl]-2-chlorophenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide (PubChem CID 42642356) has the molecular formula C26H30ClF2N3O3 and a molecular weight of 505.99 g/mol. Its IUPAC name is (3S,4R)-N-[[5-[[acetyl(methyl)amino]methyl]-2-chlorophenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[[5-[[acetyl(methyl)amino]methyl]-2-chlorophenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
PubChem CID42642356
Molecular FormulaC26H30ClF2N3O3
Molecular Weight505.99 g/mol
Exact Mass505.19
IUPAC Name(3S,4R)-N-[[5-[[acetyl(methyl)amino]methyl]-2-chlorophenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
SMILESCC(=O)N(C)Cc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1
InChIInChI=1S/C26H30ClF2N3O3/c1-16(33)31(2)14-17-3-7-22(27)18(11-17)15-32(20-5-6-20)25(34)21-13-30-10-9-26(21,35)19-4-8-23(28)24(29)12-19/h3-4,7-8,11-12,20-21,30,35H,5-6,9-10,13-15H2,1-2H3/t21-,26+/m1/s1
InChIKeyCWWZVKWSKZYMAL-RLWLMLJZSA-N
XLogP3.58
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.99
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[[5-[[acetyl(methyl)amino]methyl]-2-chlorophenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[[5-[[acetyl(methyl)amino]methyl]-2-chlorophenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide (CID 42642356) is (3S,4R)-N-[[5-[[acetyl(methyl)amino]methyl]-2-chlorophenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[[5-[[acetyl(methyl)amino]methyl]-2-chlorophenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[[5-[[acetyl(methyl)amino]methyl]-2-chlorophenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide is CC(=O)N(C)Cc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1.
What is the InChIKey of (3S,4R)-N-[[5-[[acetyl(methyl)amino]methyl]-2-chlorophenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?
The InChIKey is CWWZVKWSKZYMAL-RLWLMLJZSA-N. The full InChI is InChI=1S/C26H30ClF2N3O3/c1-16(33)31(2)14-17-3-7-22(27)18(11-17)15-32(20-5-6-20)25(34)21-13-30-10-9-26(21,35)19-4-8-23(28)24(29)12-19/h3-4,7-8,11-12,20-21,30,35H,5-6,9-10,13-15H2,1-2H3/t21-,26+/m1/s1.
What are the key properties of (3S,4R)-N-[[5-[[acetyl(methyl)amino]methyl]-2-chlorophenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?
(3S,4R)-N-[[5-[[acetyl(methyl)amino]methyl]-2-chlorophenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide has a molecular weight of 505.99 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[[5-[[acetyl(methyl)amino]methyl]-2-chlorophenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 42642356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).