tert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate

C22H25F3N2O3 — CID 123731336

IUPACtert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cc1ccccc1)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N2O3/c1-21(2,3)30-20(29)26-14-18(12-15-8-5-4-6-9-15)27-19(28)16-10-7-11-17(13-16)22(23,24)25/h4-11,13,18H,12,14H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyNDTQYYJPXQDOKS-UHFFFAOYSA-N
MW422.45 g/mol
LogP4.57
Rot. Bonds6

About tert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate

tert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate (PubChem CID 123731336) has the molecular formula C22H25F3N2O3 and a molecular weight of 422.45 g/mol. Its IUPAC name is tert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate
PubChem CID123731336
Molecular FormulaC22H25F3N2O3
Molecular Weight422.45 g/mol
Exact Mass422.18
IUPAC Nametert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(Cc1ccccc1)NC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N2O3/c1-21(2,3)30-20(29)26-14-18(12-15-8-5-4-6-9-15)27-19(28)16-10-7-11-17(13-16)22(23,24)25/h4-11,13,18H,12,14H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyNDTQYYJPXQDOKS-UHFFFAOYSA-N
XLogP4.57
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.45
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propanoic acid
CID 9437907
tert-butyl N-[2-[[5-(2-methylpyrazol-3-yl)thiophene-3-carbonyl]amino]-3-phenylpropyl]carbamate
CID 58172923
tert-butyl N-[2-[(5-fluorosulfanylthiophene-2-carbonyl)amino]-3-phenylpropyl]carbamate
CID 143499401
N-[(2S)-4-phenylbutan-2-yl]-3-(trifluoromethyl)benzamide
CID 2521792
tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]carbamate
CID 24536954
tert-butyl N-[2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]propyl]carbamate
CID 107862352
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[3-(trifluoromethyl)phenyl]propanoate
CID 7020839
tert-butyl N-[1-(benzylamino)-3-phenylpropan-2-yl]carbamate
CID 3449857
tert-butyl N-[2-[3-(trifluoromethyl)anilino]propyl]carbamate
CID 103387055
tert-butyl N-[1-(2,5-difluorophenyl)-3-[[3-[[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]benzoyl]amino]propan-2-yl]carbamate
CID 163954546
(2R)-3,3-dimethyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoic acid
CID 103926700
N-[(2R)-2-hydroxy-2-phenylpropyl]-3-(trifluoromethyl)benzamide
CID 95368012

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate (CID 123731336) is tert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate is CC(C)(C)OC(=O)NCC(Cc1ccccc1)NC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate?
The InChIKey is NDTQYYJPXQDOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O3/c1-21(2,3)30-20(29)26-14-18(12-15-8-5-4-6-9-15)27-19(28)16-10-7-11-17(13-16)22(23,24)25/h4-11,13,18H,12,14H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of tert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate?
tert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate has a molecular weight of 422.45 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-phenyl-2-[[3-(trifluoromethyl)benzoyl]amino]propyl]carbamate is sourced from PubChem (CID 123731336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).