4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

C23H21ClF4N4O3 — CID 71014707

IUPAC4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC(F)(c3ncc(-c4cc(CO)on4)cc3Cl)CC2)ccc1C(F)(F)F
InChIInChI=1S/C23H21ClF4N4O3/c1-13-8-15(2-3-17(13)23(26,27)28)30-21(34)32-6-4-22(25,5-7-32)20-18(24)9-14(11-29-20)19-10-16(12-33)35-31-19/h2-3,8-11,33H,4-7,12H2,1H3,(H,30,34)
InChIKeyRHQCVFQVCZPCHE-UHFFFAOYSA-N
MW512.89 g/mol
LogP5.70
Rot. Bonds4

About 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide

4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (PubChem CID 71014707) has the molecular formula C23H21ClF4N4O3 and a molecular weight of 512.89 g/mol. Its IUPAC name is 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
PubChem CID71014707
Molecular FormulaC23H21ClF4N4O3
Molecular Weight512.89 g/mol
Exact Mass512.12
IUPAC Name4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
SMILESCc1cc(NC(=O)N2CCC(F)(c3ncc(-c4cc(CO)on4)cc3Cl)CC2)ccc1C(F)(F)F
InChIInChI=1S/C23H21ClF4N4O3/c1-13-8-15(2-3-17(13)23(26,27)28)30-21(34)32-6-4-22(25,5-7-32)20-18(24)9-14(11-29-20)19-10-16(12-33)35-31-19/h2-3,8-11,33H,4-7,12H2,1H3,(H,30,34)
InChIKeyRHQCVFQVCZPCHE-UHFFFAOYSA-N
XLogP5.70
TPSA91.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.89
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide (CID 71014707) is 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is Cc1cc(NC(=O)N2CCC(F)(c3ncc(-c4cc(CO)on4)cc3Cl)CC2)ccc1C(F)(F)F.
What is the InChIKey of 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
The InChIKey is RHQCVFQVCZPCHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF4N4O3/c1-13-8-15(2-3-17(13)23(26,27)28)30-21(34)32-6-4-22(25,5-7-32)20-18(24)9-14(11-29-20)19-10-16(12-33)35-31-19/h2-3,8-11,33H,4-7,12H2,1H3,(H,30,34).
What are the key properties of 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide?
4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide has a molecular weight of 512.89 g/mol, XLogP of 5.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-[5-(hydroxymethyl)-1,2-oxazol-3-yl]-2-pyridinyl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide is sourced from PubChem (CID 71014707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).