4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-[5-(1,1-difluoropropyl)-2-pyridinyl]-4-fluoropiperidine-1-carboxamide

C23H23ClF3N5O3 — CID 131969457

IUPAC4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-[5-(1,1-difluoropropyl)-2-pyridinyl]-4-fluoropiperidine-1-carboxamide
SMILESCCC(F)(F)c1ccc(NC(=O)N2CCC(F)(c3ncc(-c4ocnc4CO)cc3Cl)CC2)nc1
InChIInChI=1S/C23H23ClF3N5O3/c1-2-23(26,27)15-3-4-18(28-11-15)31-21(34)32-7-5-22(25,6-8-32)20-16(24)9-14(10-29-20)19-17(12-33)30-13-35-19/h3-4,9-11,13,33H,2,5-8,12H2,1H3,(H,28,31,34)
InChIKeyWXLLWFKSGYGOJF-UHFFFAOYSA-N
MW509.92 g/mol
LogP5.27
Rot. Bonds6

About 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-[5-(1,1-difluoropropyl)-2-pyridinyl]-4-fluoropiperidine-1-carboxamide

4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-[5-(1,1-difluoropropyl)-2-pyridinyl]-4-fluoropiperidine-1-carboxamide (PubChem CID 131969457) has the molecular formula C23H23ClF3N5O3 and a molecular weight of 509.92 g/mol. Its IUPAC name is 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-[5-(1,1-difluoropropyl)-2-pyridinyl]-4-fluoropiperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-[5-(1,1-difluoropropyl)-2-pyridinyl]-4-fluoropiperidine-1-carboxamide
PubChem CID131969457
Molecular FormulaC23H23ClF3N5O3
Molecular Weight509.92 g/mol
Exact Mass509.14
IUPAC Name4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-[5-(1,1-difluoropropyl)-2-pyridinyl]-4-fluoropiperidine-1-carboxamide
SMILESCCC(F)(F)c1ccc(NC(=O)N2CCC(F)(c3ncc(-c4ocnc4CO)cc3Cl)CC2)nc1
InChIInChI=1S/C23H23ClF3N5O3/c1-2-23(26,27)15-3-4-18(28-11-15)31-21(34)32-7-5-22(25,6-8-32)20-16(24)9-14(10-29-20)19-17(12-33)30-13-35-19/h3-4,9-11,13,33H,2,5-8,12H2,1H3,(H,28,31,34)
InChIKeyWXLLWFKSGYGOJF-UHFFFAOYSA-N
XLogP5.27
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.92
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-[5-(1,1-difluoropropyl)-2-pyridinyl]-4-fluoropiperidine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-[5-(1,1-difluoropropyl)-2-pyridinyl]-4-fluoropiperidine-1-carboxamide (CID 131969457) is 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-[5-(1,1-difluoropropyl)-2-pyridinyl]-4-fluoropiperidine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-[5-(1,1-difluoropropyl)-2-pyridinyl]-4-fluoropiperidine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-[5-(1,1-difluoropropyl)-2-pyridinyl]-4-fluoropiperidine-1-carboxamide is CCC(F)(F)c1ccc(NC(=O)N2CCC(F)(c3ncc(-c4ocnc4CO)cc3Cl)CC2)nc1.
What is the InChIKey of 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-[5-(1,1-difluoropropyl)-2-pyridinyl]-4-fluoropiperidine-1-carboxamide?
The InChIKey is WXLLWFKSGYGOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5O3/c1-2-23(26,27)15-3-4-18(28-11-15)31-21(34)32-7-5-22(25,6-8-32)20-16(24)9-14(10-29-20)19-17(12-33)30-13-35-19/h3-4,9-11,13,33H,2,5-8,12H2,1H3,(H,28,31,34).
What are the key properties of 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-[5-(1,1-difluoropropyl)-2-pyridinyl]-4-fluoropiperidine-1-carboxamide?
4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-[5-(1,1-difluoropropyl)-2-pyridinyl]-4-fluoropiperidine-1-carboxamide has a molecular weight of 509.92 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-N-[5-(1,1-difluoropropyl)-2-pyridinyl]-4-fluoropiperidine-1-carboxamide is sourced from PubChem (CID 131969457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).