(2S)-2-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]butanamide

C16H23ClFN3O — CID 119884082

IUPAC(2S)-2-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]butanamide
SMILESCC[C@H](N)C(=O)NC1CCCN(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C16H23ClFN3O/c1-2-15(19)16(22)20-13-4-3-7-21(10-13)9-11-5-6-12(18)8-14(11)17/h5-6,8,13,15H,2-4,7,9-10,19H2,1H3,(H,20,22)/t13?,15-/m0/s1
InChIKeyMGQIXCXHJAMQDM-WUJWULDRSA-N
MW327.83 g/mol
LogP2.30
Rot. Bonds5

About (2S)-2-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]butanamide

(2S)-2-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]butanamide (PubChem CID 119884082) has the molecular formula C16H23ClFN3O and a molecular weight of 327.83 g/mol. Its IUPAC name is (2S)-2-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]butanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]butanamide
PubChem CID119884082
Molecular FormulaC16H23ClFN3O
Molecular Weight327.83 g/mol
Exact Mass327.15
IUPAC Name(2S)-2-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]butanamide
SMILESCC[C@H](N)C(=O)NC1CCCN(Cc2ccc(F)cc2Cl)C1
InChIInChI=1S/C16H23ClFN3O/c1-2-15(19)16(22)20-13-4-3-7-21(10-13)9-11-5-6-12(18)8-14(11)17/h5-6,8,13,15H,2-4,7,9-10,19H2,1H3,(H,20,22)/t13?,15-/m0/s1
InChIKeyMGQIXCXHJAMQDM-WUJWULDRSA-N
XLogP2.30
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-(2-hydroxyethyl)urea
CID 111116918
1-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]cyclopentane-1-carboxamide;dihydrochloride
CID 119884065
(2S)-2-amino-N-(1-benzylpiperidin-3-yl)butanamide
CID 79022762
(2R)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]piperidine-2-carboxamide;dihydrochloride
CID 119884047
(2S,5R)-5-(aminomethyl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]oxolane-2-carboxamide
CID 120800404
1-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-[2-(2,2-difluorocyclopropyl)ethyl]urea
CID 146136430
5-acetamido-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-hydroxybenzamide
CID 86937585
N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-3-piperidin-3-ylbutanamide;dihydrochloride
CID 119884069
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]acetamide;dihydrochloride
CID 119884077
6-chloro-4-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]pyrimidine-2,4,5-triamine
CID 154877268
6-[[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]amino]pyridine-2-carboxylic acid
CID 122053759
N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]-2-(8-methylimidazo[1,2-a]pyridin-2-yl)acetamide
CID 86936262

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]butanamide?
The IUPAC name of (2S)-2-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]butanamide (CID 119884082) is (2S)-2-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]butanamide.
What is the SMILES notation for (2S)-2-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]butanamide?
The canonical SMILES for (2S)-2-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]butanamide is CC[C@H](N)C(=O)NC1CCCN(Cc2ccc(F)cc2Cl)C1.
What is the InChIKey of (2S)-2-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]butanamide?
The InChIKey is MGQIXCXHJAMQDM-WUJWULDRSA-N. The full InChI is InChI=1S/C16H23ClFN3O/c1-2-15(19)16(22)20-13-4-3-7-21(10-13)9-11-5-6-12(18)8-14(11)17/h5-6,8,13,15H,2-4,7,9-10,19H2,1H3,(H,20,22)/t13?,15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]butanamide?
(2S)-2-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]butanamide has a molecular weight of 327.83 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[1-[(2-chloro-4-fluorophenyl)methyl]piperidin-3-yl]butanamide is sourced from PubChem (CID 119884082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).