N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(4-cyanophenoxy)-2-methylpropanamide

C27H27ClN2O2 — CID 23404717

IUPACN-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(4-cyanophenoxy)-2-methylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccc(C#N)cc1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C27H27ClN2O2/c1-19(30-26(31)27(2,3)32-24-15-11-21(18-29)12-16-24)25(22-7-5-4-6-8-22)17-20-9-13-23(28)14-10-20/h4-16,19,25H,17H2,1-3H3,(H,30,31)/t19-,25+/m0/s1
InChIKeyBABVSXSJKSMMIB-UQBPGWFLSA-N
MW446.98 g/mol
LogP5.90
Rot. Bonds8

About N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(4-cyanophenoxy)-2-methylpropanamide

N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(4-cyanophenoxy)-2-methylpropanamide (PubChem CID 23404717) has the molecular formula C27H27ClN2O2 and a molecular weight of 446.98 g/mol. Its IUPAC name is N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(4-cyanophenoxy)-2-methylpropanamide.

Molecular Properties

Compound NameN-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(4-cyanophenoxy)-2-methylpropanamide
PubChem CID23404717
Molecular FormulaC27H27ClN2O2
Molecular Weight446.98 g/mol
Exact Mass446.18
IUPAC NameN-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(4-cyanophenoxy)-2-methylpropanamide
SMILESC[C@H](NC(=O)C(C)(C)Oc1ccc(C#N)cc1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C27H27ClN2O2/c1-19(30-26(31)27(2,3)32-24-15-11-21(18-29)12-16-24)25(22-7-5-4-6-8-22)17-20-9-13-23(28)14-10-20/h4-16,19,25H,17H2,1-3H3,(H,30,31)/t19-,25+/m0/s1
InChIKeyBABVSXSJKSMMIB-UQBPGWFLSA-N
XLogP5.90
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.98
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenoxy)-N-[4-(4-cyanophenyl)-3-phenylbutan-2-yl]-2-methylpropanamide
CID 10216927
N-[(2S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(4-cyanophenoxy)-2-methylpropanamide
CID 142807524
N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(3,5-dichlorophenoxy)-2-methylpropanamide
CID 23404712
2-(3-chlorophenoxy)-N-[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methylpropanamide
CID 129391340
N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(5-chloropyrimidin-2-yl)oxy-2-methylpropanamide
CID 23404721
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 4-chlorobenzoate
CID 25033506
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3-cyanobenzoate
CID 67608744
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-methyl-2-pyridin-2-yloxypropanamide;ethane
CID 91332393
[1-[[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 67608353
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] 2-fluorobenzoate
CID 25032433
N-[4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]-2-hydroxy-2-methylpropanamide
CID 67609138
[1-[[(2S,3S)-4-(4-chlorophenyl)-3-(3-cyanophenyl)butan-2-yl]amino]-2-methyl-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 25033266

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(4-cyanophenoxy)-2-methylpropanamide?
The IUPAC name of N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(4-cyanophenoxy)-2-methylpropanamide (CID 23404717) is N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(4-cyanophenoxy)-2-methylpropanamide.
What is the SMILES notation for N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(4-cyanophenoxy)-2-methylpropanamide?
The canonical SMILES for N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(4-cyanophenoxy)-2-methylpropanamide is C[C@H](NC(=O)C(C)(C)Oc1ccc(C#N)cc1)[C@@H](Cc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(4-cyanophenoxy)-2-methylpropanamide?
The InChIKey is BABVSXSJKSMMIB-UQBPGWFLSA-N. The full InChI is InChI=1S/C27H27ClN2O2/c1-19(30-26(31)27(2,3)32-24-15-11-21(18-29)12-16-24)25(22-7-5-4-6-8-22)17-20-9-13-23(28)14-10-20/h4-16,19,25H,17H2,1-3H3,(H,30,31)/t19-,25+/m0/s1.
What are the key properties of N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(4-cyanophenoxy)-2-methylpropanamide?
N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(4-cyanophenoxy)-2-methylpropanamide has a molecular weight of 446.98 g/mol, XLogP of 5.90, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S)-4-(4-chlorophenyl)-3-phenylbutan-2-yl]-2-(4-cyanophenoxy)-2-methylpropanamide is sourced from PubChem (CID 23404717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).