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

C18H24F3N7O3 — CID 154616690

IUPAC[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)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)c3cnnn3C)n[nH]2)C1
InChIInChI=1S/C18H24F3N7O3/c1-10(8-18(19,20)21)27(2)17(30)31-12-5-4-11(6-12)13-7-15(25-24-13)23-16(29)14-9-22-26-28(14)3/h7,9-12H,4-6,8H2,1-3H3,(H2,23,24,25,29)/t10?,11-,12+/m0/s1
InChIKeyTZRDSORIMQDNNU-GLXQMMQGSA-N
MW443.43 g/mol
LogP2.84
Rot. Bonds6

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

[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate (PubChem CID 154616690) has the molecular formula C18H24F3N7O3 and a molecular weight of 443.43 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate
PubChem CID154616690
Molecular FormulaC18H24F3N7O3
Molecular Weight443.43 g/mol
Exact Mass443.19
IUPAC Name[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)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)c3cnnn3C)n[nH]2)C1
InChIInChI=1S/C18H24F3N7O3/c1-10(8-18(19,20)21)27(2)17(30)31-12-5-4-11(6-12)13-7-15(25-24-13)23-16(29)14-9-22-26-28(14)3/h7,9-12H,4-6,8H2,1-3H3,(H2,23,24,25,29)/t10?,11-,12+/m0/s1
InChIKeyTZRDSORIMQDNNU-GLXQMMQGSA-N
XLogP2.84
TPSA118.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate (CID 154616690) is [(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)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-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)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)c3cnnn3C)n[nH]2)C1.
What is the InChIKey of [(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate?
The InChIKey is TZRDSORIMQDNNU-GLXQMMQGSA-N. The full InChI is InChI=1S/C18H24F3N7O3/c1-10(8-18(19,20)21)27(2)17(30)31-12-5-4-11(6-12)13-7-15(25-24-13)23-16(29)14-9-22-26-28(14)3/h7,9-12H,4-6,8H2,1-3H3,(H2,23,24,25,29)/t10?,11-,12+/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate?
[(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)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 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[(3-methyltriazole-4-carbonyl)amino]-1H-pyrazol-5-yl]cyclopentyl] N-methyl-N-(4,4,4-trifluorobutan-2-yl)carbamate is sourced from PubChem (CID 154616690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).