(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide

C25H32ClFN2O3 — CID 100713138

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C25H32ClFN2O3/c1-4-18(3)28-25(31)23(5-2)29(17-19-8-12-21(27)13-9-19)24(30)7-6-16-32-22-14-10-20(26)11-15-22/h8-15,18,23H,4-7,16-17H2,1-3H3,(H,28,31)/t18-,23+/m0/s1
InChIKeyKVPDEYNCBQATNE-FDDCHVKYSA-N
MW462.99 g/mol
LogP5.36
Rot. Bonds12

About (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide

(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide (PubChem CID 100713138) has the molecular formula C25H32ClFN2O3 and a molecular weight of 462.99 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
PubChem CID100713138
Molecular FormulaC25H32ClFN2O3
Molecular Weight462.99 g/mol
Exact Mass462.21
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1
InChIInChI=1S/C25H32ClFN2O3/c1-4-18(3)28-25(31)23(5-2)29(17-19-8-12-21(27)13-9-19)24(30)7-6-16-32-22-14-10-20(26)11-15-22/h8-15,18,23H,4-7,16-17H2,1-3H3,(H,28,31)/t18-,23+/m0/s1
InChIKeyKVPDEYNCBQATNE-FDDCHVKYSA-N
XLogP5.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.99
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-2-[4-(4-chlorophenoxy)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132723660
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100581522
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100708625
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(4-chlorophenyl)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100712783
(2R)-N-[(2R)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 100722109
N-butan-2-yl-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]butanamide
CID 132729219
(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100661497
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(4-chlorophenyl)methyl]-4-(4-methoxyphenoxy)butanamide
CID 100563744
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[4-(4-methoxyphenoxy)butanoyl]amino]butanamide
CID 100731852
2-[4-(4-chlorophenyl)sulfanylbutanoyl-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132676572
2-[4-(4-chlorophenoxy)butanoyl-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132947097
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-chlorophenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100677330

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide (CID 100713138) is (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide is CC[C@H](C(=O)N[C@@H](C)CC)N(Cc1ccc(F)cc1)C(=O)CCCOc1ccc(Cl)cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide?
The InChIKey is KVPDEYNCBQATNE-FDDCHVKYSA-N. The full InChI is InChI=1S/C25H32ClFN2O3/c1-4-18(3)28-25(31)23(5-2)29(17-19-8-12-21(27)13-9-19)24(30)7-6-16-32-22-14-10-20(26)11-15-22/h8-15,18,23H,4-7,16-17H2,1-3H3,(H,28,31)/t18-,23+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide has a molecular weight of 462.99 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2S)-butan-2-yl]-2-[4-(4-chlorophenoxy)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 100713138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).