N-[(2S)-1-[(4-ethoxybenzoyl)amino]-3-hydroxypropan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

C23H23F3N4O4 — CID 46885003

IUPACN-[(2S)-1-[(4-ethoxybenzoyl)amino]-3-hydroxypropan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1ccc(C(=O)NC[C@@H](CO)NC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N4O4/c1-2-34-18-10-8-15(9-11-18)21(32)27-12-16(14-31)28-22(33)19-13-30(17-6-4-3-5-7-17)29-20(19)23(24,25)26/h3-11,13,16,31H,2,12,14H2,1H3,(H,27,32)(H,28,33)/t16-/m0/s1
InChIKeyHKJHEYNVXJRHGM-INIZCTEOSA-N
MW476.46 g/mol
LogP2.81
Rot. Bonds9

About N-[(2S)-1-[(4-ethoxybenzoyl)amino]-3-hydroxypropan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(2S)-1-[(4-ethoxybenzoyl)amino]-3-hydroxypropan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 46885003) has the molecular formula C23H23F3N4O4 and a molecular weight of 476.46 g/mol. Its IUPAC name is N-[(2S)-1-[(4-ethoxybenzoyl)amino]-3-hydroxypropan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[(4-ethoxybenzoyl)amino]-3-hydroxypropan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID46885003
Molecular FormulaC23H23F3N4O4
Molecular Weight476.46 g/mol
Exact Mass476.17
IUPAC NameN-[(2S)-1-[(4-ethoxybenzoyl)amino]-3-hydroxypropan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide
SMILESCCOc1ccc(C(=O)NC[C@@H](CO)NC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1
InChIInChI=1S/C23H23F3N4O4/c1-2-34-18-10-8-15(9-11-18)21(32)27-12-16(14-31)28-22(33)19-13-30(17-6-4-3-5-7-17)29-20(19)23(24,25)26/h3-11,13,16,31H,2,12,14H2,1H3,(H,27,32)(H,28,33)/t16-/m0/s1
InChIKeyHKJHEYNVXJRHGM-INIZCTEOSA-N
XLogP2.81
TPSA105.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-(4-ethoxybenzamido)ethyl)-1-phenyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 11857040
N-(2-(((1-phenyl-3-(trifluoromethyl)-1H-pyrazol-4-yl)carbonyl)amino)ethyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 46865791
N-(2-(4-Ethoxybenzamido)ethyl)-3-methyl-1-phenyl-1H-pyrazole-4-carboxamide
CID 46884873
1-Cyclohexyl-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}-ethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884916
1-Benzyl-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}-ethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884917
1-(4-Chlorophenyl)-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}ethyl)-3-(trifluoromethyl)-1Hpyrazole-4-carboxamide
CID 46884918
1-(4-Ethoxyphenyl)-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}ethyl)-3-(trifluoromethyl)-1Hpyrazole-4-carboxamide
CID 46884919
1-(3-Ethoxyphenyl)-N-(2-{[(4-ethoxyphenyl)carbonyl]amino}ethyl)-3-(trifluoromethyl)-1Hpyrazole-4-carboxamide
CID 46884949
N-(2-{[(4-Ethoxyphenyl)carbonyl]amino}ethyl)-1-pyridin-2-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46884950
N-(2-{[(4-Ethoxyphenyl)carbonyl]amino}ethyl)-1-(2-hydroxyphenyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 46885000
6-Ethoxy-N-[2-({[1-phenyl-3-(trifluoromethyl)-1Hpyrazol-4-yl]carbonyl}amino)ethyl]pyridine-3-carboxamide
CID 46885191
3-[[4-[1-[4-[4-(Trifluoromethyl)pyrazol-1-yl]phenoxy]butyl]benzoyl]amino]propanoic acid
CID 60151375

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(4-ethoxybenzoyl)amino]-3-hydroxypropan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-[(4-ethoxybenzoyl)amino]-3-hydroxypropan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 46885003) is N-[(2S)-1-[(4-ethoxybenzoyl)amino]-3-hydroxypropan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[(4-ethoxybenzoyl)amino]-3-hydroxypropan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[(4-ethoxybenzoyl)amino]-3-hydroxypropan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is CCOc1ccc(C(=O)NC[C@@H](CO)NC(=O)c2cn(-c3ccccc3)nc2C(F)(F)F)cc1.
What is the InChIKey of N-[(2S)-1-[(4-ethoxybenzoyl)amino]-3-hydroxypropan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is HKJHEYNVXJRHGM-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23F3N4O4/c1-2-34-18-10-8-15(9-11-18)21(32)27-12-16(14-31)28-22(33)19-13-30(17-6-4-3-5-7-17)29-20(19)23(24,25)26/h3-11,13,16,31H,2,12,14H2,1H3,(H,27,32)(H,28,33)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-[(4-ethoxybenzoyl)amino]-3-hydroxypropan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide?
N-[(2S)-1-[(4-ethoxybenzoyl)amino]-3-hydroxypropan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 476.46 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(4-ethoxybenzoyl)amino]-3-hydroxypropan-2-yl]-1-phenyl-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 46885003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).