[(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate

C18H22F3N5O4 — CID 155040547

IUPAC[(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCC(CC(F)(F)F)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccno3)n[nH]2)C1
InChIInChI=1S/C18H22F3N5O4/c1-10(9-18(19,20)21)23-17(28)29-12-3-2-11(6-12)14-8-15(26-25-14)24-16(27)7-13-4-5-22-30-13/h4-5,8,10-12H,2-3,6-7,9H2,1H3,(H,23,28)(H2,24,25,26,27)/t10?,11-,12+/m0/s1
InChIKeySINMGKGPBYJHAV-GLXQMMQGSA-N
MW429.40 g/mol
LogP3.28
Rot. Bonds7

About [(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate

[(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (PubChem CID 155040547) has the molecular formula C18H22F3N5O4 and a molecular weight of 429.40 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
PubChem CID155040547
Molecular FormulaC18H22F3N5O4
Molecular Weight429.40 g/mol
Exact Mass429.16
IUPAC Name[(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCC(CC(F)(F)F)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccno3)n[nH]2)C1
InChIInChI=1S/C18H22F3N5O4/c1-10(9-18(19,20)21)23-17(28)29-12-3-2-11(6-12)14-8-15(26-25-14)24-16(27)7-13-4-5-22-30-13/h4-5,8,10-12H,2-3,6-7,9H2,1H3,(H,23,28)(H2,24,25,26,27)/t10?,11-,12+/m0/s1
InChIKeySINMGKGPBYJHAV-GLXQMMQGSA-N
XLogP3.28
TPSA122.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.40
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate (CID 155040547) is [(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate is CC(CC(F)(F)F)NC(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccno3)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
The InChIKey is SINMGKGPBYJHAV-GLXQMMQGSA-N. The full InChI is InChI=1S/C18H22F3N5O4/c1-10(9-18(19,20)21)23-17(28)29-12-3-2-11(6-12)14-8-15(26-25-14)24-16(27)7-13-4-5-22-30-13/h4-5,8,10-12H,2-3,6-7,9H2,1H3,(H,23,28)(H2,24,25,26,27)/t10?,11-,12+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate?
[(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate has a molecular weight of 429.40 g/mol, XLogP of 3.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(4,4,4-trifluorobutan-2-yl)carbamate is sourced from PubChem (CID 155040547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).