(4R)-N-tert-butyl-8-chloro-4-(4-cyano-3-fluorophenyl)-4-methyloctanamide

C20H28ClFN2O — CID 164675315

IUPAC(4R)-N-tert-butyl-8-chloro-4-(4-cyano-3-fluorophenyl)-4-methyloctanamide
SMILESCC(C)(C)NC(=O)CC[C@@](C)(CCCCCl)c1ccc(C#N)c(F)c1
InChIInChI=1S/C20H28ClFN2O/c1-19(2,3)24-18(25)9-11-20(4,10-5-6-12-21)16-8-7-15(14-23)17(22)13-16/h7-8,13H,5-6,9-12H2,1-4H3,(H,24,25)/t20-/m1/s1
InChIKeyFXCPQVWTVPBFAP-HXUWFJFHSA-N
MW366.91 g/mol
LogP5.06
Rot. Bonds8

About (4R)-N-tert-butyl-8-chloro-4-(4-cyano-3-fluorophenyl)-4-methyloctanamide

(4R)-N-tert-butyl-8-chloro-4-(4-cyano-3-fluorophenyl)-4-methyloctanamide (PubChem CID 164675315) has the molecular formula C20H28ClFN2O and a molecular weight of 366.91 g/mol. Its IUPAC name is (4R)-N-tert-butyl-8-chloro-4-(4-cyano-3-fluorophenyl)-4-methyloctanamide.

Molecular Properties

Compound Name(4R)-N-tert-butyl-8-chloro-4-(4-cyano-3-fluorophenyl)-4-methyloctanamide
PubChem CID164675315
Molecular FormulaC20H28ClFN2O
Molecular Weight366.91 g/mol
Exact Mass366.19
IUPAC Name(4R)-N-tert-butyl-8-chloro-4-(4-cyano-3-fluorophenyl)-4-methyloctanamide
SMILESCC(C)(C)NC(=O)CC[C@@](C)(CCCCCl)c1ccc(C#N)c(F)c1
InChIInChI=1S/C20H28ClFN2O/c1-19(2,3)24-18(25)9-11-20(4,10-5-6-12-21)16-8-7-15(14-23)17(22)13-16/h7-8,13H,5-6,9-12H2,1-4H3,(H,24,25)/t20-/m1/s1
InChIKeyFXCPQVWTVPBFAP-HXUWFJFHSA-N
XLogP5.06
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.91
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 80708020
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N-(4-cyano-3-fluorophenyl)propanamide
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4-cyano-3-fluoro-N-propylbenzamide
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6-amino-N-(5-chloro-2-cyanophenyl)-4,4-dimethylhexanamide
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2-(4-cyano-3-fluoroanilino)acetic acid
CID 127019892
4-amino-N-[2-(3,4-difluorophenyl)propan-2-yl]butanamide
CID 119338113
N-butan-2-yl-3-(4-cyano-3-fluoroanilino)propanamide
CID 115367391
3-(2-amino-3-cyanoanilino)-N-tert-butylpropanamide
CID 104717058
2-[5-[1-(4-cyano-3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]imidazol-1-yl]acetate
CID 18433510

Frequently Asked Questions

What is the IUPAC name of (4R)-N-tert-butyl-8-chloro-4-(4-cyano-3-fluorophenyl)-4-methyloctanamide?
The IUPAC name of (4R)-N-tert-butyl-8-chloro-4-(4-cyano-3-fluorophenyl)-4-methyloctanamide (CID 164675315) is (4R)-N-tert-butyl-8-chloro-4-(4-cyano-3-fluorophenyl)-4-methyloctanamide.
What is the SMILES notation for (4R)-N-tert-butyl-8-chloro-4-(4-cyano-3-fluorophenyl)-4-methyloctanamide?
The canonical SMILES for (4R)-N-tert-butyl-8-chloro-4-(4-cyano-3-fluorophenyl)-4-methyloctanamide is CC(C)(C)NC(=O)CC[C@@](C)(CCCCCl)c1ccc(C#N)c(F)c1.
What is the InChIKey of (4R)-N-tert-butyl-8-chloro-4-(4-cyano-3-fluorophenyl)-4-methyloctanamide?
The InChIKey is FXCPQVWTVPBFAP-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H28ClFN2O/c1-19(2,3)24-18(25)9-11-20(4,10-5-6-12-21)16-8-7-15(14-23)17(22)13-16/h7-8,13H,5-6,9-12H2,1-4H3,(H,24,25)/t20-/m1/s1.
What are the key properties of (4R)-N-tert-butyl-8-chloro-4-(4-cyano-3-fluorophenyl)-4-methyloctanamide?
(4R)-N-tert-butyl-8-chloro-4-(4-cyano-3-fluorophenyl)-4-methyloctanamide has a molecular weight of 366.91 g/mol, XLogP of 5.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-tert-butyl-8-chloro-4-(4-cyano-3-fluorophenyl)-4-methyloctanamide is sourced from PubChem (CID 164675315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).