ethyl N-[(2S)-1-phenyl-3-[[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]amino]propan-2-yl]carbamate

C17H19F3N4O3 — CID 162554479

IUPACethyl N-[(2S)-1-phenyl-3-[[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]amino]propan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](CNC(=O)c1cn[nH]c1C(F)(F)F)Cc1ccccc1
InChIInChI=1S/C17H19F3N4O3/c1-2-27-16(26)23-12(8-11-6-4-3-5-7-11)9-21-15(25)13-10-22-24-14(13)17(18,19)20/h3-7,10,12H,2,8-9H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t12-/m0/s1
InChIKeyAUKDGKICNLREGS-LBPRGKRZSA-N
MW384.36 g/mol
LogP2.52
Rot. Bonds7

About ethyl N-[(2S)-1-phenyl-3-[[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]amino]propan-2-yl]carbamate

ethyl N-[(2S)-1-phenyl-3-[[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]amino]propan-2-yl]carbamate (PubChem CID 162554479) has the molecular formula C17H19F3N4O3 and a molecular weight of 384.36 g/mol. Its IUPAC name is ethyl N-[(2S)-1-phenyl-3-[[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[(2S)-1-phenyl-3-[[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]amino]propan-2-yl]carbamate
PubChem CID162554479
Molecular FormulaC17H19F3N4O3
Molecular Weight384.36 g/mol
Exact Mass384.14
IUPAC Nameethyl N-[(2S)-1-phenyl-3-[[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]amino]propan-2-yl]carbamate
SMILESCCOC(=O)N[C@H](CNC(=O)c1cn[nH]c1C(F)(F)F)Cc1ccccc1
InChIInChI=1S/C17H19F3N4O3/c1-2-27-16(26)23-12(8-11-6-4-3-5-7-11)9-21-15(25)13-10-22-24-14(13)17(18,19)20/h3-7,10,12H,2,8-9H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t12-/m0/s1
InChIKeyAUKDGKICNLREGS-LBPRGKRZSA-N
XLogP2.52
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 52.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoroethyl N-[(2S)-1-amino-3-phenylpropan-2-yl]carbamate;2,2,2-trifluoroethyl N-[(2S)-1-[(4-methylbenzoyl)amino]-3-phenylpropan-2-yl]carbamate;hydrochloride
CID 158924714
ethyl N-[(2S)-1-[(2-fluorobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 38929483
ethyl N-[4-methyl-1-[[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]pentan-2-yl]carbamate
CID 46483038
ethyl N-(3-hydroxy-1-phenylbutan-2-yl)carbamate
CID 91156636
benzyl N-[1-(2-aminopropanoylamino)-3-phenylpropan-2-yl]carbamate
CID 76777603
ethyl N-[1-[(2-bromobenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 42959669
methyl N-[(2S)-1-phenylbutan-2-yl]carbamate
CID 118461048
ethyl N-[(2S)-1-[(2-methoxybenzoyl)amino]-4-methylpentan-2-yl]carbamate
CID 38929569
ethyl N-[4-methyl-1-[[2-[(2-phenylacetyl)amino]acetyl]amino]pentan-2-yl]carbamate
CID 55654735
ethyl N-(4,4-dibromo-3-oxo-1-phenylbutan-2-yl)carbamate
CID 22066221
ethyl 2,3-dioxo-6-phenyl-5-(phenylmethoxycarbonylamino)hexanoate
CID 67642564
ethyl N-[4-methyl-1-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]pentan-2-yl]carbamate
CID 55654786

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(2S)-1-phenyl-3-[[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]amino]propan-2-yl]carbamate?
The IUPAC name of ethyl N-[(2S)-1-phenyl-3-[[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]amino]propan-2-yl]carbamate (CID 162554479) is ethyl N-[(2S)-1-phenyl-3-[[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]amino]propan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[(2S)-1-phenyl-3-[[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]amino]propan-2-yl]carbamate?
The canonical SMILES for ethyl N-[(2S)-1-phenyl-3-[[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]amino]propan-2-yl]carbamate is CCOC(=O)N[C@H](CNC(=O)c1cn[nH]c1C(F)(F)F)Cc1ccccc1.
What is the InChIKey of ethyl N-[(2S)-1-phenyl-3-[[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]amino]propan-2-yl]carbamate?
The InChIKey is AUKDGKICNLREGS-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19F3N4O3/c1-2-27-16(26)23-12(8-11-6-4-3-5-7-11)9-21-15(25)13-10-22-24-14(13)17(18,19)20/h3-7,10,12H,2,8-9H2,1H3,(H,21,25)(H,22,24)(H,23,26)/t12-/m0/s1.
What are the key properties of ethyl N-[(2S)-1-phenyl-3-[[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]amino]propan-2-yl]carbamate?
ethyl N-[(2S)-1-phenyl-3-[[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]amino]propan-2-yl]carbamate has a molecular weight of 384.36 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(2S)-1-phenyl-3-[[5-(trifluoromethyl)-1H-pyrazole-4-carbonyl]amino]propan-2-yl]carbamate is sourced from PubChem (CID 162554479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).