(3S)-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide

C31H36FNO2 — CID 40817112

IUPAC(3S)-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide
SMILESCC1(C)C[C@H]([C@H](CCNC(=O)C[C@@H](c2ccccc2)c2ccc(F)cc2)c2ccccc2)CCO1
InChIInChI=1S/C31H36FNO2/c1-31(2)22-26(18-20-35-31)28(23-9-5-3-6-10-23)17-19-33-30(34)21-29(24-11-7-4-8-12-24)25-13-15-27(32)16-14-25/h3-16,26,28-29H,17-22H2,1-2H3,(H,33,34)/t26-,28-,29+/m1/s1
InChIKeyWVVSVXGHCWACJI-CMYDWJSCSA-N
MW473.63 g/mol
LogP6.84
Rot. Bonds9

About (3S)-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide

(3S)-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide (PubChem CID 40817112) has the molecular formula C31H36FNO2 and a molecular weight of 473.63 g/mol. Its IUPAC name is (3S)-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(3S)-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide
PubChem CID40817112
Molecular FormulaC31H36FNO2
Molecular Weight473.63 g/mol
Exact Mass473.27
IUPAC Name(3S)-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide
SMILESCC1(C)C[C@H]([C@H](CCNC(=O)C[C@@H](c2ccccc2)c2ccc(F)cc2)c2ccccc2)CCO1
InChIInChI=1S/C31H36FNO2/c1-31(2)22-26(18-20-35-31)28(23-9-5-3-6-10-23)17-19-33-30(34)21-29(24-11-7-4-8-12-24)25-13-15-27(32)16-14-25/h3-16,26,28-29H,17-22H2,1-2H3,(H,33,34)/t26-,28-,29+/m1/s1
InChIKeyWVVSVXGHCWACJI-CMYDWJSCSA-N
XLogP6.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.63
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S)-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide with MolForge

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Related Compounds

(3S)-N-[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide
CID 40817108
(3S)-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide
CID 163074860
N-[3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propyl]-2-methyloxolane-2-carboxamide
CID 46954592
3-(2,2-dimethyloxan-4-yl)-3-phenylpropanoic acid
CID 649009
(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenyl-N-[(1R)-1-phenylethyl]propan-1-amine
CID 7077870
2-[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propanoyl]amino]ethyl-dimethylazanium
CID 7643533
[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]azanium
CID 6937612
3-(2,2-dimethyloxan-4-yl)-3-(4-fluorophenyl)propanal
CID 88530292
(3R)-N-[3-(diethylamino)propyl]-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propanamide
CID 7642717
(3S)-N-[(4S)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-3-(furan-2-yl)propanamide
CID 895409
(3S)-N-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-fluorophenyl)-3-(furan-2-yl)propanamide
CID 895410
N-benzyl-N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]acetamide
CID 2877801

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide?
The IUPAC name of (3S)-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide (CID 40817112) is (3S)-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide.
What is the SMILES notation for (3S)-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide?
The canonical SMILES for (3S)-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide is CC1(C)C[C@H]([C@H](CCNC(=O)C[C@@H](c2ccccc2)c2ccc(F)cc2)c2ccccc2)CCO1.
What is the InChIKey of (3S)-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide?
The InChIKey is WVVSVXGHCWACJI-CMYDWJSCSA-N. The full InChI is InChI=1S/C31H36FNO2/c1-31(2)22-26(18-20-35-31)28(23-9-5-3-6-10-23)17-19-33-30(34)21-29(24-11-7-4-8-12-24)25-13-15-27(32)16-14-25/h3-16,26,28-29H,17-22H2,1-2H3,(H,33,34)/t26-,28-,29+/m1/s1.
What are the key properties of (3S)-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide?
(3S)-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide has a molecular weight of 473.63 g/mol, XLogP of 6.84, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-3-(4-fluorophenyl)-3-phenylpropanamide is sourced from PubChem (CID 40817112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).