N-[[(3S)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide

C17H22ClFN2O2 — CID 95315280

IUPACN-[[(3S)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC[C@@H]1CCCN(C(=O)c2c(F)cccc2Cl)C1
InChIInChI=1S/C17H22ClFN2O2/c1-11(2)16(22)20-9-12-5-4-8-21(10-12)17(23)15-13(18)6-3-7-14(15)19/h3,6-7,11-12H,4-5,8-10H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyBGIRMJYAXGGYKD-LBPRGKRZSA-N
MW340.83 g/mol
LogP3.10
Rot. Bonds4

About N-[[(3S)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide

N-[[(3S)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide (PubChem CID 95315280) has the molecular formula C17H22ClFN2O2 and a molecular weight of 340.83 g/mol. Its IUPAC name is N-[[(3S)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[(3S)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
PubChem CID95315280
Molecular FormulaC17H22ClFN2O2
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC NameN-[[(3S)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NC[C@@H]1CCCN(C(=O)c2c(F)cccc2Cl)C1
InChIInChI=1S/C17H22ClFN2O2/c1-11(2)16(22)20-9-12-5-4-8-21(10-12)17(23)15-13(18)6-3-7-14(15)19/h3,6-7,11-12H,4-5,8-10H2,1-2H3,(H,20,22)/t12-/m0/s1
InChIKeyBGIRMJYAXGGYKD-LBPRGKRZSA-N
XLogP3.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[(3R)-1-(2,6-difluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 95297629
[3-(aminomethyl)piperidin-1-yl]-(2-chloro-6-fluorophenyl)methanone;hydrochloride
CID 119465104
(2-chloro-6-fluorophenyl)-(3-methylpiperidin-1-yl)methanone
CID 17217403
N-[[(3R)-1-(2,4-difluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 95320812
tert-butyl N-[[(3R)-1-(2,6-difluorobenzoyl)piperidin-3-yl]methyl]carbamate
CID 97007691
(2-chloro-6-methoxyphenyl)-[(3R)-3-(methylaminomethyl)piperidin-1-yl]methanone
CID 124688075
5-[3-[(2-methylpropanoylamino)methyl]piperidine-1-carbonyl]thiophene-2-carboxylic acid
CID 119183250
[3-(bromomethyl)pyrrolidin-1-yl]-(2-chloro-6-fluorophenyl)methanone
CID 80667434
N-[[(3R)-1-(2-methoxybenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 95295492
[4-[[(3R)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methoxy]phenyl]-pyrrolidin-1-ylmethanone
CID 95097554
N-[[(3R)-1-(2,3-dimethoxybenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide
CID 94821251
(2-chloro-6-fluorophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 110749738

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[(3S)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide (CID 95315280) is N-[[(3S)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[(3S)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[(3S)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide is CC(C)C(=O)NC[C@@H]1CCCN(C(=O)c2c(F)cccc2Cl)C1.
What is the InChIKey of N-[[(3S)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide?
The InChIKey is BGIRMJYAXGGYKD-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22ClFN2O2/c1-11(2)16(22)20-9-12-5-4-8-21(10-12)17(23)15-13(18)6-3-7-14(15)19/h3,6-7,11-12H,4-5,8-10H2,1-2H3,(H,20,22)/t12-/m0/s1.
What are the key properties of N-[[(3S)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide?
N-[[(3S)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide has a molecular weight of 340.83 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 95315280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).