N-[(2R)-1-[(4S)-4-amino-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

C25H31Cl2N3O2 — CID 73347500

IUPACN-[(2R)-1-[(4S)-4-amino-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CC[C@](N)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C25H31Cl2N3O2/c1-16(2)21(29-22(31)17-5-9-19(26)10-6-17)23(32)30-14-13-25(28,24(3,4)15-30)18-7-11-20(27)12-8-18/h5-12,16,21H,13-15,28H2,1-4H3,(H,29,31)/t21-,25+/m1/s1
InChIKeyKVMLOEVFDVIUIY-BWKNWUBXSA-N
MW476.45 g/mol
LogP4.86
Rot. Bonds5

About N-[(2R)-1-[(4S)-4-amino-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide

N-[(2R)-1-[(4S)-4-amino-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (PubChem CID 73347500) has the molecular formula C25H31Cl2N3O2 and a molecular weight of 476.45 g/mol. Its IUPAC name is N-[(2R)-1-[(4S)-4-amino-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.

Molecular Properties

Compound NameN-[(2R)-1-[(4S)-4-amino-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
PubChem CID73347500
Molecular FormulaC25H31Cl2N3O2
Molecular Weight476.45 g/mol
Exact Mass475.18
IUPAC NameN-[(2R)-1-[(4S)-4-amino-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide
SMILESCC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CC[C@](N)(c2ccc(Cl)cc2)C(C)(C)C1
InChIInChI=1S/C25H31Cl2N3O2/c1-16(2)21(29-22(31)17-5-9-19(26)10-6-17)23(32)30-14-13-25(28,24(3,4)15-30)18-7-11-20(27)12-8-18/h5-12,16,21H,13-15,28H2,1-4H3,(H,29,31)/t21-,25+/m1/s1
InChIKeyKVMLOEVFDVIUIY-BWKNWUBXSA-N
XLogP4.86
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.45
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-5-[[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]benzoic acid
CID 76725630
3-[[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamoyl]-5-(trifluoromethyl)benzoic acid
CID 67299656
2-(chloroamino)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutan-1-one
CID 88958386
3-(2-amino-2-oxoethyl)-N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 58458021
methyl 1-(2-benzamido-3-methylbutanoyl)-4-(4-chlorophenyl)piperidine-4-carboxylate
CID 67300060
6-amino-N-[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]pyridine-2-carboxamide
CID 67299545
4-chloro-N-[3-methyl-1-oxo-1-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]butan-2-yl]benzamide
CID 112799549
4-chloro-N-[(2S)-1-(3,5-dimethylpiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 43002401
4-chloro-N-[1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 112763187
N-[1-[4-(4-chlorobenzoyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide
CID 55551043
N-[(2R)-1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3-methylidenepiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 89146016
4-chloro-N-[(2S)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]benzamide
CID 35807041

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[(4S)-4-amino-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The IUPAC name of N-[(2R)-1-[(4S)-4-amino-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide (CID 73347500) is N-[(2R)-1-[(4S)-4-amino-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide.
What is the SMILES notation for N-[(2R)-1-[(4S)-4-amino-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The canonical SMILES for N-[(2R)-1-[(4S)-4-amino-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is CC(C)[C@@H](NC(=O)c1ccc(Cl)cc1)C(=O)N1CC[C@](N)(c2ccc(Cl)cc2)C(C)(C)C1.
What is the InChIKey of N-[(2R)-1-[(4S)-4-amino-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
The InChIKey is KVMLOEVFDVIUIY-BWKNWUBXSA-N. The full InChI is InChI=1S/C25H31Cl2N3O2/c1-16(2)21(29-22(31)17-5-9-19(26)10-6-17)23(32)30-14-13-25(28,24(3,4)15-30)18-7-11-20(27)12-8-18/h5-12,16,21H,13-15,28H2,1-4H3,(H,29,31)/t21-,25+/m1/s1.
What are the key properties of N-[(2R)-1-[(4S)-4-amino-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide?
N-[(2R)-1-[(4S)-4-amino-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide has a molecular weight of 476.45 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[(4S)-4-amino-4-(4-chlorophenyl)-3,3-dimethylpiperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-chlorobenzamide is sourced from PubChem (CID 73347500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).