(2S)-2-amino-3-(4-chlorophenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

C16H10ClF7N2O — CID 162594959

IUPAC(2S)-2-amino-3-(4-chlorophenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
SMILESN[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C16H10ClF7N2O/c17-7-3-1-6(2-4-7)5-8(25)15(27)26-14-12(20)10(18)9(16(22,23)24)11(19)13(14)21/h1-4,8H,5,25H2,(H,26,27)/t8-/m0/s1
InChIKeyBUBCOEIQEBSOTD-QMMMGPOBSA-N
MW414.71 g/mol
LogP4.42
Rot. Bonds4

About (2S)-2-amino-3-(4-chlorophenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide

(2S)-2-amino-3-(4-chlorophenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide (PubChem CID 162594959) has the molecular formula C16H10ClF7N2O and a molecular weight of 414.71 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-chlorophenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-chlorophenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
PubChem CID162594959
Molecular FormulaC16H10ClF7N2O
Molecular Weight414.71 g/mol
Exact Mass414.04
IUPAC Name(2S)-2-amino-3-(4-chlorophenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
SMILESN[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIInChI=1S/C16H10ClF7N2O/c17-7-3-1-6(2-4-7)5-8(25)15(27)26-14-12(20)10(18)9(16(22,23)24)11(19)13(14)21/h1-4,8H,5,25H2,(H,26,27)/t8-/m0/s1
InChIKeyBUBCOEIQEBSOTD-QMMMGPOBSA-N
XLogP4.42
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.71
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-(4-methoxyphenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide
CID 157370728
(2S)-2-amino-N-(2-chloro-4,6-difluorophenyl)-3-phenylpropanamide
CID 83072762
2-amino-N-(2,6-dichlorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 77067964
(2S)-2-amino-3-[4-[(4-chlorophenyl)carbamoylamino]phenyl]propanoic acid
CID 130323263
methyl (2R)-2-amino-3-(4-chlorophenyl)propanoate
CID 827422
(2S)-2-[[(2S)-2-amino-3-(4-chlorophenyl)propanoyl]amino]propanoic acid
CID 175952202
2-amino-N-(4-chloro-3-fluorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 76887225
(2R)-2-amino-N-(2-fluoro-6-methylphenyl)-3-(4-hydroxyphenyl)propanamide
CID 104905619
(2S)-2-amino-N-(3-chloro-2-fluorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 61148914
2-amino-N-(3,5-dichloro-4-fluorophenyl)-3-phenylpropanamide
CID 107574453
(2R)-2-amino-N-(3,4-difluorophenyl)-3-(4-hydroxyphenyl)propanamide
CID 104904585
(2S)-2-amino-N-(3-chloro-5-fluorophenyl)-3-phenylpropanamide
CID 107365994

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-chlorophenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(4-chlorophenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide (CID 162594959) is (2S)-2-amino-3-(4-chlorophenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(4-chlorophenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(4-chlorophenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide is N[C@@H](Cc1ccc(Cl)cc1)C(=O)Nc1c(F)c(F)c(C(F)(F)F)c(F)c1F.
What is the InChIKey of (2S)-2-amino-3-(4-chlorophenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is BUBCOEIQEBSOTD-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H10ClF7N2O/c17-7-3-1-6(2-4-7)5-8(25)15(27)26-14-12(20)10(18)9(16(22,23)24)11(19)13(14)21/h1-4,8H,5,25H2,(H,26,27)/t8-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-chlorophenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide?
(2S)-2-amino-3-(4-chlorophenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 414.71 g/mol, XLogP of 4.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-chlorophenyl)-N-[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 162594959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).