propan-2-yl 4-[2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate

C20H23ClF3N5O3 — CID 69086343

IUPACpropan-2-yl 4-[2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2cccc2C(=O)NNc2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H23ClF3N5O3/c1-12(2)32-19(31)28-8-5-14(6-9-28)29-7-3-4-16(29)18(30)27-26-17-15(21)10-13(11-25-17)20(22,23)24/h3-4,7,10-12,14H,5-6,8-9H2,1-2H3,(H,25,26)(H,27,30)
InChIKeyNNCCELFKZDXVBS-UHFFFAOYSA-N
MW473.88 g/mol
LogP4.49
Rot. Bonds5

About propan-2-yl 4-[2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate

propan-2-yl 4-[2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate (PubChem CID 69086343) has the molecular formula C20H23ClF3N5O3 and a molecular weight of 473.88 g/mol. Its IUPAC name is propan-2-yl 4-[2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
PubChem CID69086343
Molecular FormulaC20H23ClF3N5O3
Molecular Weight473.88 g/mol
Exact Mass473.14
IUPAC Namepropan-2-yl 4-[2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate
SMILESCC(C)OC(=O)N1CCC(n2cccc2C(=O)NNc2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H23ClF3N5O3/c1-12(2)32-19(31)28-8-5-14(6-9-28)29-7-3-4-16(29)18(30)27-26-17-15(21)10-13(11-25-17)20(22,23)24/h3-4,7,10-12,14H,5-6,8-9H2,1-2H3,(H,25,26)(H,27,30)
InChIKeyNNCCELFKZDXVBS-UHFFFAOYSA-N
XLogP4.49
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.88
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate (CID 69086343) is propan-2-yl 4-[2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate is CC(C)OC(=O)N1CCC(n2cccc2C(=O)NNc2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of propan-2-yl 4-[2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
The InChIKey is NNCCELFKZDXVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF3N5O3/c1-12(2)32-19(31)28-8-5-14(6-9-28)29-7-3-4-16(29)18(30)27-26-17-15(21)10-13(11-25-17)20(22,23)24/h3-4,7,10-12,14H,5-6,8-9H2,1-2H3,(H,25,26)(H,27,30).
What are the key properties of propan-2-yl 4-[2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate?
propan-2-yl 4-[2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate has a molecular weight of 473.88 g/mol, XLogP of 4.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]carbamoyl]pyrrol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 69086343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).