propan-2-yl 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carbonyl]amino]piperidine-1-carboxylate

C20H24ClF3N4O3 — CID 70973022

IUPACpropan-2-yl 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(NC(=O)C2CC=CN2c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H24ClF3N4O3/c1-12(2)31-19(30)27-8-5-14(6-9-27)26-18(29)16-4-3-7-28(16)17-15(21)10-13(11-25-17)20(22,23)24/h3,7,10-12,14,16H,4-6,8-9H2,1-2H3,(H,26,29)
InChIKeyLAYBJCZJWPXGBG-UHFFFAOYSA-N
MW460.88 g/mol
LogP3.97
Rot. Bonds4

About propan-2-yl 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carbonyl]amino]piperidine-1-carboxylate

propan-2-yl 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 70973022) has the molecular formula C20H24ClF3N4O3 and a molecular weight of 460.88 g/mol. Its IUPAC name is propan-2-yl 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carbonyl]amino]piperidine-1-carboxylate
PubChem CID70973022
Molecular FormulaC20H24ClF3N4O3
Molecular Weight460.88 g/mol
Exact Mass460.15
IUPAC Namepropan-2-yl 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carbonyl]amino]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(NC(=O)C2CC=CN2c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H24ClF3N4O3/c1-12(2)31-19(30)27-8-5-14(6-9-27)26-18(29)16-4-3-7-28(16)17-15(21)10-13(11-25-17)20(22,23)24/h3,7,10-12,14,16H,4-6,8-9H2,1-2H3,(H,26,29)
InChIKeyLAYBJCZJWPXGBG-UHFFFAOYSA-N
XLogP3.97
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.88
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carbonyl]amino]piperidine-1-carboxylate (CID 70973022) is propan-2-yl 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carbonyl]amino]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(NC(=O)C2CC=CN2c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of propan-2-yl 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is LAYBJCZJWPXGBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N4O3/c1-12(2)31-19(30)27-8-5-14(6-9-27)26-18(29)16-4-3-7-28(16)17-15(21)10-13(11-25-17)20(22,23)24/h3,7,10-12,14,16H,4-6,8-9H2,1-2H3,(H,26,29).
What are the key properties of propan-2-yl 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carbonyl]amino]piperidine-1-carboxylate?
propan-2-yl 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 460.88 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2,3-dihydropyrrole-2-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 70973022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).