[5-cyclopropyl-6-[(2R)-1,1,1-trifluoro-4-hydroxybutan-2-yl]oxy-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate

C20H28F3N3O5 — CID 121347157

IUPAC[5-cyclopropyl-6-[(2R)-1,1,1-trifluoro-4-hydroxybutan-2-yl]oxy-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate
SMILESCCC(CC)(NC(=O)Oc1ccc(C2CC2)c(O[C@H](CCO)C(F)(F)F)n1)C(=O)NC
InChIInChI=1S/C20H28F3N3O5/c1-4-19(5-2,17(28)24-3)26-18(29)31-15-9-8-13(12-6-7-12)16(25-15)30-14(10-11-27)20(21,22)23/h8-9,12,14,27H,4-7,10-11H2,1-3H3,(H,24,28)(H,26,29)/t14-/m1/s1
InChIKeyORCQYHVHORRFKJ-CQSZACIVSA-N
MW447.45 g/mol
LogP3.04
Rot. Bonds10

About [5-cyclopropyl-6-[(2R)-1,1,1-trifluoro-4-hydroxybutan-2-yl]oxy-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate

[5-cyclopropyl-6-[(2R)-1,1,1-trifluoro-4-hydroxybutan-2-yl]oxy-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate (PubChem CID 121347157) has the molecular formula C20H28F3N3O5 and a molecular weight of 447.45 g/mol. Its IUPAC name is [5-cyclopropyl-6-[(2R)-1,1,1-trifluoro-4-hydroxybutan-2-yl]oxy-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate.

Molecular Properties

Compound Name[5-cyclopropyl-6-[(2R)-1,1,1-trifluoro-4-hydroxybutan-2-yl]oxy-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate
PubChem CID121347157
Molecular FormulaC20H28F3N3O5
Molecular Weight447.45 g/mol
Exact Mass447.20
IUPAC Name[5-cyclopropyl-6-[(2R)-1,1,1-trifluoro-4-hydroxybutan-2-yl]oxy-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate
SMILESCCC(CC)(NC(=O)Oc1ccc(C2CC2)c(O[C@H](CCO)C(F)(F)F)n1)C(=O)NC
InChIInChI=1S/C20H28F3N3O5/c1-4-19(5-2,17(28)24-3)26-18(29)31-15-9-8-13(12-6-7-12)16(25-15)30-14(10-11-27)20(21,22)23/h8-9,12,14,27H,4-7,10-11H2,1-3H3,(H,24,28)(H,26,29)/t14-/m1/s1
InChIKeyORCQYHVHORRFKJ-CQSZACIVSA-N
XLogP3.04
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [5-cyclopropyl-6-[(2R)-1,1,1-trifluoro-4-hydroxybutan-2-yl]oxy-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate with MolForge

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Related Compounds

[5-cyclopropyl-6-(oxolan-2-ylmethoxy)-2-pyridinyl] N-tert-butylcarbamate
CID 121347296
[5-cyclopropyl-6-(cyclopropylmethoxy)-2-pyridinyl] N-[(2S)-1-(dimethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 121347234
[5-cyclopentyl-6-(cyclopropylmethoxy)-2-pyridinyl] N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)propan-2-yl]carbamate
CID 121347302
[5-cyclopropyl-6-(cyclopropylmethoxy)pyrazin-2-yl] N-[(2R)-1-hydroxy-2,3-dimethylbutan-2-yl]carbamate
CID 122684663
5-cyclopropyl-6-(cyclopropylmethoxy)-N-(3-ethyl-4-oxohexan-3-yl)pyridine-2-carboxamide
CID 148777129
[5-cyclopropyl-6-(cyclopropylmethoxy)-2-pyridinyl] N-[cyclopropyl-(5-methyl-1,2,4-oxadiazol-3-yl)methyl]carbamate
CID 121347109
4,4,4-trifluoro-3-pyridin-2-yloxybutan-1-ol
CID 177219210
[5-cyclopropyl-6-(2-methylpropylsulfonyl)-2-pyridinyl] N-[1-cyclopropyl-1-(5-methyl-1,2,4-oxadiazol-3-yl)ethyl]carbamate
CID 121347095
(5-cyclopropyl-6-methoxy-2-pyridinyl)methanol
CID 67396693
[5-cyclopropyl-6-(cyclopropylmethoxy)pyrazin-2-yl] N-[(2S)-3-cyclopropyl-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 122684604
[5-cyclopropyl-6-(cyclopropylmethoxy)-2-pyridinyl] N-(2-oxo-1,3-oxazinan-3-yl)carbamate
CID 121347123
2-[[5-cyclopropyl-6-(2-methylpropylsulfonyl)pyridine-2-carbonyl]amino]-2-ethylbutanoic acid
CID 141352120

Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-6-[(2R)-1,1,1-trifluoro-4-hydroxybutan-2-yl]oxy-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate?
The IUPAC name of [5-cyclopropyl-6-[(2R)-1,1,1-trifluoro-4-hydroxybutan-2-yl]oxy-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate (CID 121347157) is [5-cyclopropyl-6-[(2R)-1,1,1-trifluoro-4-hydroxybutan-2-yl]oxy-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate.
What is the SMILES notation for [5-cyclopropyl-6-[(2R)-1,1,1-trifluoro-4-hydroxybutan-2-yl]oxy-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate?
The canonical SMILES for [5-cyclopropyl-6-[(2R)-1,1,1-trifluoro-4-hydroxybutan-2-yl]oxy-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate is CCC(CC)(NC(=O)Oc1ccc(C2CC2)c(O[C@H](CCO)C(F)(F)F)n1)C(=O)NC.
What is the InChIKey of [5-cyclopropyl-6-[(2R)-1,1,1-trifluoro-4-hydroxybutan-2-yl]oxy-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate?
The InChIKey is ORCQYHVHORRFKJ-CQSZACIVSA-N. The full InChI is InChI=1S/C20H28F3N3O5/c1-4-19(5-2,17(28)24-3)26-18(29)31-15-9-8-13(12-6-7-12)16(25-15)30-14(10-11-27)20(21,22)23/h8-9,12,14,27H,4-7,10-11H2,1-3H3,(H,24,28)(H,26,29)/t14-/m1/s1.
What are the key properties of [5-cyclopropyl-6-[(2R)-1,1,1-trifluoro-4-hydroxybutan-2-yl]oxy-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate?
[5-cyclopropyl-6-[(2R)-1,1,1-trifluoro-4-hydroxybutan-2-yl]oxy-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate has a molecular weight of 447.45 g/mol, XLogP of 3.04, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-6-[(2R)-1,1,1-trifluoro-4-hydroxybutan-2-yl]oxy-2-pyridinyl] N-[3-(methylcarbamoyl)pentan-3-yl]carbamate is sourced from PubChem (CID 121347157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).