N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]-N-propyl-3,5-bis(trifluoromethyl)benzamide

C22H22F6N2O2 — CID 87472590

IUPACN-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]-N-propyl-3,5-bis(trifluoromethyl)benzamide
SMILESCCCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC(N)=O)Cc1ccccc1
InChIInChI=1S/C22H22F6N2O2/c1-2-8-30(18(13-19(29)31)9-14-6-4-3-5-7-14)20(32)15-10-16(21(23,24)25)12-17(11-15)22(26,27)28/h3-7,10-12,18H,2,8-9,13H2,1H3,(H2,29,31)/t18-/m0/s1
InChIKeySNSCKMUXXPQZIP-SFHVURJKSA-N
MW460.42 g/mol
LogP5.06
Rot. Bonds8

About N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]-N-propyl-3,5-bis(trifluoromethyl)benzamide

N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]-N-propyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 87472590) has the molecular formula C22H22F6N2O2 and a molecular weight of 460.42 g/mol. Its IUPAC name is N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]-N-propyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]-N-propyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID87472590
Molecular FormulaC22H22F6N2O2
Molecular Weight460.42 g/mol
Exact Mass460.16
IUPAC NameN-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]-N-propyl-3,5-bis(trifluoromethyl)benzamide
SMILESCCCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC(N)=O)Cc1ccccc1
InChIInChI=1S/C22H22F6N2O2/c1-2-8-30(18(13-19(29)31)9-14-6-4-3-5-7-14)20(32)15-10-16(21(23,24)25)12-17(11-15)22(26,27)28/h3-7,10-12,18H,2,8-9,13H2,1H3,(H2,29,31)/t18-/m0/s1
InChIKeySNSCKMUXXPQZIP-SFHVURJKSA-N
XLogP5.06
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.42
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2-aminoethyl)-N-pentan-3-yl-3-(trifluoromethyl)benzamide
CID 63754755
2-amino-N-(1-phenylpentan-2-yl)-N-propylacetamide
CID 119316989
3-(dipropylsulfamoyl)-4-phenylbutanamide
CID 91548503
N-methyl-N-(2-phenyl-2-trimethylsilyloxyethyl)-3,5-bis(trifluoromethyl)benzamide
CID 526019
N-propyl-N-(2-pyridin-2-ylethyl)-3,5-bis(trifluoromethyl)benzamide
CID 60590914
benzyl N-[2-[[3-methyl-5-(trifluoromethyl)benzoyl]-[2-(phenylmethoxycarbonylamino)ethyl]amino]ethyl]carbamate
CID 158567288
N-[1-(3-benzyl-4-oxoquinazolin-2-yl)ethyl]-N-ethyl-3,5-bis(trifluoromethyl)benzamide
CID 42711320
N-(2-amino-2-oxoethyl)-N-[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]benzamide
CID 144887962
N-(1-phenylpentan-2-yl)-N-propylpiperidine-4-carboxamide
CID 119316991
N-(3-amino-3-oxopropyl)-N-benzyl-3-(trifluoromethyl)benzamide
CID 17397571
2-benzyl-1-[3,5-bis(trifluoromethyl)phenyl]pent-4-en-1-one
CID 72722618
(3R)-3-[3,5-bis(trifluoromethyl)phenyl]butanamide
CID 87395828

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]-N-propyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]-N-propyl-3,5-bis(trifluoromethyl)benzamide (CID 87472590) is N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]-N-propyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]-N-propyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]-N-propyl-3,5-bis(trifluoromethyl)benzamide is CCCN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](CC(N)=O)Cc1ccccc1.
What is the InChIKey of N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]-N-propyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is SNSCKMUXXPQZIP-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22F6N2O2/c1-2-8-30(18(13-19(29)31)9-14-6-4-3-5-7-14)20(32)15-10-16(21(23,24)25)12-17(11-15)22(26,27)28/h3-7,10-12,18H,2,8-9,13H2,1H3,(H2,29,31)/t18-/m0/s1.
What are the key properties of N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]-N-propyl-3,5-bis(trifluoromethyl)benzamide?
N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]-N-propyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 460.42 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 N-[(2S)-4-amino-4-oxo-1-phenylbutan-2-yl]-N-propyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 87472590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).