[(3S,5S)-5-[3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate

C20H23F3N4O4 — CID 170070997

IUPAC[(3S,5S)-5-[3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CO[C@H](c2cc(NC(=O)Cc3ccc(C(F)(F)F)cc3)n[nH]2)C1
InChIInChI=1S/C20H23F3N4O4/c1-11(2)24-19(29)31-14-8-16(30-10-14)15-9-17(27-26-15)25-18(28)7-12-3-5-13(6-4-12)20(21,22)23/h3-6,9,11,14,16H,7-8,10H2,1-2H3,(H,24,29)(H2,25,26,27,28)/t14-,16-/m0/s1
InChIKeyDAXKWIJINPQSKL-HOCLYGCPSA-N
MW440.42 g/mol
LogP3.57
Rot. Bonds6

About [(3S,5S)-5-[3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate

[(3S,5S)-5-[3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate (PubChem CID 170070997) has the molecular formula C20H23F3N4O4 and a molecular weight of 440.42 g/mol. Its IUPAC name is [(3S,5S)-5-[3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(3S,5S)-5-[3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
PubChem CID170070997
Molecular FormulaC20H23F3N4O4
Molecular Weight440.42 g/mol
Exact Mass440.17
IUPAC Name[(3S,5S)-5-[3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
SMILESCC(C)NC(=O)O[C@@H]1CO[C@H](c2cc(NC(=O)Cc3ccc(C(F)(F)F)cc3)n[nH]2)C1
InChIInChI=1S/C20H23F3N4O4/c1-11(2)24-19(29)31-14-8-16(30-10-14)15-9-17(27-26-15)25-18(28)7-12-3-5-13(6-4-12)20(21,22)23/h3-6,9,11,14,16H,7-8,10H2,1-2H3,(H,24,29)(H2,25,26,27,28)/t14-,16-/m0/s1
InChIKeyDAXKWIJINPQSKL-HOCLYGCPSA-N
XLogP3.57
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,5S)-5-[3-[[2-(3,5-difluorophenyl)acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
CID 170070922
[(3S,5S)-5-(3-benzamido-1H-pyrazol-5-yl)oxolan-3-yl] N-propan-2-ylcarbamate
CID 170071001
[(3R)-5-[3-[(2-methylfuran-3-carbonyl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
CID 170071171
[(3S,5S)-5-[3-[[2-(methoxymethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
CID 171719062
[2-[3-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopropyl] N-propan-2-ylcarbamate
CID 164880134
[(3S,5S)-5-[5-[[2-(3,5-difluorophenyl)acetyl]amino]-2H-pyrrol-3-yl]oxolan-3-yl] N-propan-2-ylcarbamate
CID 177372965
[(3R,5R)-5-[3-[[2-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
CID 174240395
[5-[3-[[2-(morpholin-4-ylmethyl)pyrazolo[1,5-a]pyrazin-4-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate
CID 174240398
[(3R,5R)-5-[3-[(2-methylpyrazole-3-carbonyl)amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(3-fluoro-1-bicyclo[1.1.1]pentanyl)carbamate
CID 170071239
[(3S,5S)-5-[3-[[1-methyl-3-(2,2,2-trifluoroethoxymethyl)pyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-(1-bicyclo[1.1.1]pentanyl)carbamate
CID 169141794
[(1R,3S)-3-[3-[[2-[5-(trifluoromethyl)pyrazin-2-yl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(2S)-1-methoxypropan-2-yl]carbamate
CID 154616614
[(1R,3S)-3-[3-[[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(1-methylcyclopropyl)carbamate
CID 154616670

Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-[3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
The IUPAC name of [(3S,5S)-5-[3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate (CID 170070997) is [(3S,5S)-5-[3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate.
What is the SMILES notation for [(3S,5S)-5-[3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
The canonical SMILES for [(3S,5S)-5-[3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate is CC(C)NC(=O)O[C@@H]1CO[C@H](c2cc(NC(=O)Cc3ccc(C(F)(F)F)cc3)n[nH]2)C1.
What is the InChIKey of [(3S,5S)-5-[3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
The InChIKey is DAXKWIJINPQSKL-HOCLYGCPSA-N. The full InChI is InChI=1S/C20H23F3N4O4/c1-11(2)24-19(29)31-14-8-16(30-10-14)15-9-17(27-26-15)25-18(28)7-12-3-5-13(6-4-12)20(21,22)23/h3-6,9,11,14,16H,7-8,10H2,1-2H3,(H,24,29)(H2,25,26,27,28)/t14-,16-/m0/s1.
What are the key properties of [(3S,5S)-5-[3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate?
[(3S,5S)-5-[3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate has a molecular weight of 440.42 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-[3-[[2-[4-(trifluoromethyl)phenyl]acetyl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-propan-2-ylcarbamate is sourced from PubChem (CID 170070997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).