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

C20H28F3N7O3 — CID 154664585

IUPAC1-[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl]ethyl N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCC(OC(=O)N(C)C(C)CC(F)(F)F)[C@@H]1CC[C@H](c2cc(NC(=O)c3cnnn3C)n[nH]2)C1
InChIInChI=1S/C20H28F3N7O3/c1-11(9-20(21,22)23)29(3)19(32)33-12(2)13-5-6-14(7-13)15-8-17(27-26-15)25-18(31)16-10-24-28-30(16)4/h8,10-14H,5-7,9H2,1-4H3,(H2,25,26,27,31)/t11?,12?,13-,14+/m1/s1
InChIKeyDMDOFHVGBNNNIS-PQAZSJQKSA-N
MW471.48 g/mol
LogP3.47
Rot. Bonds7

About 1-[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl]ethyl N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate

1-[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl]ethyl N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate (PubChem CID 154664585) has the molecular formula C20H28F3N7O3 and a molecular weight of 471.48 g/mol. Its IUPAC name is 1-[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl]ethyl N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate.

Molecular Properties

Compound Name1-[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl]ethyl N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate
PubChem CID154664585
Molecular FormulaC20H28F3N7O3
Molecular Weight471.48 g/mol
Exact Mass471.22
IUPAC Name1-[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl]ethyl N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate
SMILESCC(OC(=O)N(C)C(C)CC(F)(F)F)[C@@H]1CC[C@H](c2cc(NC(=O)c3cnnn3C)n[nH]2)C1
InChIInChI=1S/C20H28F3N7O3/c1-11(9-20(21,22)23)29(3)19(32)33-12(2)13-5-6-14(7-13)15-8-17(27-26-15)25-18(31)16-10-24-28-30(16)4/h8,10-14H,5-7,9H2,1-4H3,(H2,25,26,27,31)/t11?,12?,13-,14+/m1/s1
InChIKeyDMDOFHVGBNNNIS-PQAZSJQKSA-N
XLogP3.47
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl]ethyl N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate?
The IUPAC name of 1-[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl]ethyl N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate (CID 154664585) is 1-[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl]ethyl N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate.
What is the SMILES notation for 1-[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl]ethyl N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate?
The canonical SMILES for 1-[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl]ethyl N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate is CC(OC(=O)N(C)C(C)CC(F)(F)F)[C@@H]1CC[C@H](c2cc(NC(=O)c3cnnn3C)n[nH]2)C1.
What is the InChIKey of 1-[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl]ethyl N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate?
The InChIKey is DMDOFHVGBNNNIS-PQAZSJQKSA-N. The full InChI is InChI=1S/C20H28F3N7O3/c1-11(9-20(21,22)23)29(3)19(32)33-12(2)13-5-6-14(7-13)15-8-17(27-26-15)25-18(31)16-10-24-28-30(16)4/h8,10-14H,5-7,9H2,1-4H3,(H2,25,26,27,31)/t11?,12?,13-,14+/m1/s1.
What are the key properties of 1-[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl]ethyl N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate?
1-[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl]ethyl N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate has a molecular weight of 471.48 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl]ethyl N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate is sourced from PubChem (CID 154664585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).