(2S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide

C16H22ClFN2O3 — CID 71874235

IUPAC(2S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide
SMILESCOCC(=O)N[C@H](C(=O)NCCc1ccc(F)cc1Cl)C(C)C
InChIInChI=1S/C16H22ClFN2O3/c1-10(2)15(20-14(21)9-23-3)16(22)19-7-6-11-4-5-12(18)8-13(11)17/h4-5,8,10,15H,6-7,9H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyDIJCSOMSRHRMOJ-HNNXBMFYSA-N
MW344.81 g/mol
LogP1.92
Rot. Bonds8

About (2S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide

(2S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide (PubChem CID 71874235) has the molecular formula C16H22ClFN2O3 and a molecular weight of 344.81 g/mol. Its IUPAC name is (2S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide.

Molecular Properties

Compound Name(2S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide
PubChem CID71874235
Molecular FormulaC16H22ClFN2O3
Molecular Weight344.81 g/mol
Exact Mass344.13
IUPAC Name(2S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide
SMILESCOCC(=O)N[C@H](C(=O)NCCc1ccc(F)cc1Cl)C(C)C
InChIInChI=1S/C16H22ClFN2O3/c1-10(2)15(20-14(21)9-23-3)16(22)19-7-6-11-4-5-12(18)8-13(11)17/h4-5,8,10,15H,6-7,9H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1
InChIKeyDIJCSOMSRHRMOJ-HNNXBMFYSA-N
XLogP1.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorobutanoylamino)-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 42697462
N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-(4-hydroxyphenyl)acetamide
CID 71919055
1-(2-chloro-4-fluorophenyl)-4-methylpentan-3-one
CID 43175852
trans-(1R,2R)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 95625878
trans-(1S,2S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 95625877
N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 56789792
1-[2-(2-chloro-4-fluorophenoxy)ethyl]-3-[2-(2-methoxyphenyl)ethyl]urea
CID 112976999
N-[2-(4-fluoro-2-methylphenyl)ethyl]-2-propan-2-yloxyacetamide
CID 112697844
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-4-yl]-2-methoxyacetamide
CID 39853882
2-(2-chloro-4-fluorophenoxy)-N-(2-hydroxy-3-methylbutyl)acetamide
CID 115744446
2-bromo-N-[2-(2,4-dichlorophenyl)ethyl]-3-methylbutanamide
CID 43095602
(2R)-2-(carbamoylamino)-N-[(2-chloro-4-fluorophenyl)methyl]-N-(2-methoxyethyl)propanamide
CID 95615840

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide?
The IUPAC name of (2S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide (CID 71874235) is (2S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide.
What is the SMILES notation for (2S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide?
The canonical SMILES for (2S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide is COCC(=O)N[C@H](C(=O)NCCc1ccc(F)cc1Cl)C(C)C.
What is the InChIKey of (2S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide?
The InChIKey is DIJCSOMSRHRMOJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22ClFN2O3/c1-10(2)15(20-14(21)9-23-3)16(22)19-7-6-11-4-5-12(18)8-13(11)17/h4-5,8,10,15H,6-7,9H2,1-3H3,(H,19,22)(H,20,21)/t15-/m0/s1.
What are the key properties of (2S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide?
(2S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide has a molecular weight of 344.81 g/mol, XLogP of 1.92, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(2-chloro-4-fluorophenyl)ethyl]-2-[(2-methoxyacetyl)amino]-3-methylbutanamide is sourced from PubChem (CID 71874235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).