(3S)-3-acetamido-4-chloro-N-[4-[(3-fluorophenyl)methoxy]phenyl]butanamide

C19H20ClFN2O3 — CID 118057062

IUPAC(3S)-3-acetamido-4-chloro-N-[4-[(3-fluorophenyl)methoxy]phenyl]butanamide
SMILESCC(=O)N[C@H](CCl)CC(=O)Nc1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C19H20ClFN2O3/c1-13(24)22-17(11-20)10-19(25)23-16-5-7-18(8-6-16)26-12-14-3-2-4-15(21)9-14/h2-9,17H,10-12H2,1H3,(H,22,24)(H,23,25)/t17-/m0/s1
InChIKeyXDCUWDQNXYVLLN-KRWDZBQOSA-N
MW378.83 g/mol
LogP3.48
Rot. Bonds8

About (3S)-3-acetamido-4-chloro-N-[4-[(3-fluorophenyl)methoxy]phenyl]butanamide

(3S)-3-acetamido-4-chloro-N-[4-[(3-fluorophenyl)methoxy]phenyl]butanamide (PubChem CID 118057062) has the molecular formula C19H20ClFN2O3 and a molecular weight of 378.83 g/mol. Its IUPAC name is (3S)-3-acetamido-4-chloro-N-[4-[(3-fluorophenyl)methoxy]phenyl]butanamide.

Molecular Properties

Compound Name(3S)-3-acetamido-4-chloro-N-[4-[(3-fluorophenyl)methoxy]phenyl]butanamide
PubChem CID118057062
Molecular FormulaC19H20ClFN2O3
Molecular Weight378.83 g/mol
Exact Mass378.11
IUPAC Name(3S)-3-acetamido-4-chloro-N-[4-[(3-fluorophenyl)methoxy]phenyl]butanamide
SMILESCC(=O)N[C@H](CCl)CC(=O)Nc1ccc(OCc2cccc(F)c2)cc1
InChIInChI=1S/C19H20ClFN2O3/c1-13(24)22-17(11-20)10-19(25)23-16-5-7-18(8-6-16)26-12-14-3-2-4-15(21)9-14/h2-9,17H,10-12H2,1H3,(H,22,24)(H,23,25)/t17-/m0/s1
InChIKeyXDCUWDQNXYVLLN-KRWDZBQOSA-N
XLogP3.48
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.83
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[4-[(3-fluorophenyl)methoxy]phenyl]carbamate
CID 110359980
4-[(3-fluorophenyl)methoxy]-N-propan-2-ylaniline
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N-[4-[(3-methylphenyl)methoxy]phenyl]acetamide
CID 8522252
N-[1-amino-5-[4-[(3-fluorophenyl)methoxy]phenyl]-3-oxo-1-sulfanylidenepentan-2-yl]acetamide
CID 58115485
2-acetamido-N-[[4-[(3-fluorophenyl)methoxy]phenyl]methyl]acetamide
CID 46222705
2-[4-[(3-fluorophenyl)methoxy]anilino]ethene-1,1,2-tricarbonitrile
CID 168608415
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]acetamide
CID 33064316
2-[[4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]oxy-N-phenylacetamide
CID 3263920
N-[4-[(3-fluorophenyl)methoxy]phenyl]-2-(2-methyl-4,5-dihydro-1,3-oxazol-4-yl)acetamide
CID 122493907
4-amino-N-[3-[(3-fluorophenyl)methoxy]phenyl]pentanamide
CID 120560905
1-(chloromethyl)-4-[(3-fluorophenyl)methoxy]benzene
CID 29038126
(2S)-6-amino-2-[[4-[(3-fluorophenyl)methoxy]phenyl]carbamoylamino]hexanoic acid
CID 149432585

Frequently Asked Questions

What is the IUPAC name of (3S)-3-acetamido-4-chloro-N-[4-[(3-fluorophenyl)methoxy]phenyl]butanamide?
The IUPAC name of (3S)-3-acetamido-4-chloro-N-[4-[(3-fluorophenyl)methoxy]phenyl]butanamide (CID 118057062) is (3S)-3-acetamido-4-chloro-N-[4-[(3-fluorophenyl)methoxy]phenyl]butanamide.
What is the SMILES notation for (3S)-3-acetamido-4-chloro-N-[4-[(3-fluorophenyl)methoxy]phenyl]butanamide?
The canonical SMILES for (3S)-3-acetamido-4-chloro-N-[4-[(3-fluorophenyl)methoxy]phenyl]butanamide is CC(=O)N[C@H](CCl)CC(=O)Nc1ccc(OCc2cccc(F)c2)cc1.
What is the InChIKey of (3S)-3-acetamido-4-chloro-N-[4-[(3-fluorophenyl)methoxy]phenyl]butanamide?
The InChIKey is XDCUWDQNXYVLLN-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20ClFN2O3/c1-13(24)22-17(11-20)10-19(25)23-16-5-7-18(8-6-16)26-12-14-3-2-4-15(21)9-14/h2-9,17H,10-12H2,1H3,(H,22,24)(H,23,25)/t17-/m0/s1.
What are the key properties of (3S)-3-acetamido-4-chloro-N-[4-[(3-fluorophenyl)methoxy]phenyl]butanamide?
(3S)-3-acetamido-4-chloro-N-[4-[(3-fluorophenyl)methoxy]phenyl]butanamide has a molecular weight of 378.83 g/mol, XLogP of 3.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-acetamido-4-chloro-N-[4-[(3-fluorophenyl)methoxy]phenyl]butanamide is sourced from PubChem (CID 118057062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).