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

C19H24F3N5O4 — CID 154616803

IUPAC[(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCC(CC(F)(F)F)N(C)C(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccno3)n[nH]2)C1
InChIInChI=1S/C19H24F3N5O4/c1-11(10-19(20,21)22)27(2)18(29)30-13-4-3-12(7-13)15-9-16(26-25-15)24-17(28)8-14-5-6-23-31-14/h5-6,9,11-13H,3-4,7-8,10H2,1-2H3,(H2,24,25,26,28)/t11?,12-,13+/m0/s1
InChIKeyYUSPBPSJWMPFNQ-LWNNLKQOSA-N
MW443.43 g/mol
LogP3.62
Rot. Bonds7

About [(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-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-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate (PubChem CID 154616803) has the molecular formula C19H24F3N5O4 and a molecular weight of 443.43 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-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-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate
PubChem CID154616803
Molecular FormulaC19H24F3N5O4
Molecular Weight443.43 g/mol
Exact Mass443.18
IUPAC Name[(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCC(CC(F)(F)F)N(C)C(=O)O[C@@H]1CC[C@H](c2cc(NC(=O)Cc3ccno3)n[nH]2)C1
InChIInChI=1S/C19H24F3N5O4/c1-11(10-19(20,21)22)27(2)18(29)30-13-4-3-12(7-13)15-9-16(26-25-15)24-17(28)8-14-5-6-23-31-14/h5-6,9,11-13H,3-4,7-8,10H2,1-2H3,(H2,24,25,26,28)/t11?,12-,13+/m0/s1
InChIKeyYUSPBPSJWMPFNQ-LWNNLKQOSA-N
XLogP3.62
TPSA113.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 53.62
H-Bond Donors ≤ 52
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-methyl-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-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate (CID 154616803) is [(1R,3S)-3-[3-[[2-(1,2-oxazol-5-yl)acetyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-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-methyl-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-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate is CC(CC(F)(F)F)N(C)C(=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-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate?
The InChIKey is YUSPBPSJWMPFNQ-LWNNLKQOSA-N. The full InChI is InChI=1S/C19H24F3N5O4/c1-11(10-19(20,21)22)27(2)18(29)30-13-4-3-12(7-13)15-9-16(26-25-15)24-17(28)8-14-5-6-23-31-14/h5-6,9,11-13H,3-4,7-8,10H2,1-2H3,(H2,24,25,26,28)/t11?,12-,13+/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-methyl-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-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate has a molecular weight of 443.43 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 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-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate is sourced from PubChem (CID 154616803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).