2,2,2-trifluoroethyl N-[3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-oxopropyl]carbamate

C16H22F3N3O3 — CID 95581913

IUPAC2,2,2-trifluoroethyl N-[3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-oxopropyl]carbamate
SMILESCN(C)[C@H](CNC(=O)CCNC(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C16H22F3N3O3/c1-22(2)13(12-6-4-3-5-7-12)10-21-14(23)8-9-20-15(24)25-11-16(17,18)19/h3-7,13H,8-11H2,1-2H3,(H,20,24)(H,21,23)/t13-/m1/s1
InChIKeyXEKQIXSVRKZQAE-CYBMUJFWSA-N
MW361.36 g/mol
LogP2.08
Rot. Bonds8

About 2,2,2-trifluoroethyl N-[3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-oxopropyl]carbamate

2,2,2-trifluoroethyl N-[3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-oxopropyl]carbamate (PubChem CID 95581913) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl N-[3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl N-[3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-oxopropyl]carbamate
PubChem CID95581913
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Name2,2,2-trifluoroethyl N-[3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-oxopropyl]carbamate
SMILESCN(C)[C@H](CNC(=O)CCNC(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C16H22F3N3O3/c1-22(2)13(12-6-4-3-5-7-12)10-21-14(23)8-9-20-15(24)25-11-16(17,18)19/h3-7,13H,8-11H2,1-2H3,(H,20,24)(H,21,23)/t13-/m1/s1
InChIKeyXEKQIXSVRKZQAE-CYBMUJFWSA-N
XLogP2.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoroethyl N-[3-oxo-3-[[(3R)-3-phenylbutyl]amino]propyl]carbamate
CID 95287422
ethyl 4-[[2-(dimethylamino)-2-phenylethyl]amino]-4-oxobutanoate
CID 60638012
4-amino-N-[2-(dimethylamino)-2-phenylethyl]pentanamide;dihydrochloride
CID 120564173
2,2,2-trifluoroethyl N-[2-(N-methylanilino)ethyl]carbamate
CID 65173791
7-amino-N-[2-(dimethylamino)-2-phenylethyl]heptanamide;dihydrochloride
CID 119828718
2,2,2-trifluoroethyl N-[3-(N-methylanilino)propyl]carbamate
CID 65173936
2,2,2-trifluoroethyl N-[2-(dimethylamino)propyl]carbamate
CID 60858888
2-amino-N-[2-[[2-(dimethylamino)-2-phenylethyl]amino]-2-oxoethyl]acetamide
CID 61251719
N-[(2R)-2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide
CID 125437973
N-[2-(dimethylamino)-2-(2-methylphenyl)ethyl]-4,4,4-trifluorobutanamide
CID 122559642
N-[2-(dimethylamino)-2-phenylethyl]-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 112800287
3-(benzylcarbamoylamino)-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]propanamide
CID 30526143

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl N-[3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of 2,2,2-trifluoroethyl N-[3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-oxopropyl]carbamate (CID 95581913) is 2,2,2-trifluoroethyl N-[3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for 2,2,2-trifluoroethyl N-[3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for 2,2,2-trifluoroethyl N-[3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-oxopropyl]carbamate is CN(C)[C@H](CNC(=O)CCNC(=O)OCC(F)(F)F)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoroethyl N-[3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-oxopropyl]carbamate?
The InChIKey is XEKQIXSVRKZQAE-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-22(2)13(12-6-4-3-5-7-12)10-21-14(23)8-9-20-15(24)25-11-16(17,18)19/h3-7,13H,8-11H2,1-2H3,(H,20,24)(H,21,23)/t13-/m1/s1.
What are the key properties of 2,2,2-trifluoroethyl N-[3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-oxopropyl]carbamate?
2,2,2-trifluoroethyl N-[3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-oxopropyl]carbamate has a molecular weight of 361.36 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl N-[3-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 95581913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).