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

C21H21ClFN5O3 — CID 90380917

IUPAC4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(F)(c3ncc(-c4ocnc4CO)cc3Cl)CC2)nc1
InChIInChI=1S/C21H21ClFN5O3/c1-13-2-3-17(24-9-13)27-20(30)28-6-4-21(23,5-7-28)19-15(22)8-14(10-25-19)18-16(11-29)26-12-31-18/h2-3,8-10,12,29H,4-7,11H2,1H3,(H,24,27,30)
InChIKeyHOSPWCKLOFYJTE-UHFFFAOYSA-N
MW445.88 g/mol
LogP4.08
Rot. Bonds4

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

4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide (PubChem CID 90380917) has the molecular formula C21H21ClFN5O3 and a molecular weight of 445.88 g/mol. Its IUPAC name is 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide
PubChem CID90380917
Molecular FormulaC21H21ClFN5O3
Molecular Weight445.88 g/mol
Exact Mass445.13
IUPAC Name4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide
SMILESCc1ccc(NC(=O)N2CCC(F)(c3ncc(-c4ocnc4CO)cc3Cl)CC2)nc1
InChIInChI=1S/C21H21ClFN5O3/c1-13-2-3-17(24-9-13)27-20(30)28-6-4-21(23,5-7-28)19-15(22)8-14(10-25-19)18-16(11-29)26-12-31-18/h2-3,8-10,12,29H,4-7,11H2,1H3,(H,24,27,30)
InChIKeyHOSPWCKLOFYJTE-UHFFFAOYSA-N
XLogP4.08
TPSA104.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyridin-2-yl]-4-fluoro-N-[3-methyl-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 71014687
4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyridin-2-yl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 71042662
4-[3-chloro-5-[2-(hydroxymethyl)-1,3-oxazol-5-yl]pyridin-2-yl]-N-[5-(trifluoromethyl)pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 71042663
[5-[5-chloro-6-[1-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazol-4-yl]methanol
CID 71014548
4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyridin-2-yl]-4-fluoro-N-[5-(trifluoromethyl)pyridin-2-yl]piperidine-1-carboxamide
CID 71014562
[5-[5-chloro-6-[1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazol-2-yl]methanol
CID 71014618
[2-[5-chloro-6-[1-[5-(trifluoromethyl)-2-pyridinyl]-3,4-dihydro-2H-pyridin-4-yl]-3-pyridinyl]-1,3-oxazol-4-yl]methanol
CID 71014655
4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]pyridin-2-yl]-N-[5-(trifluoromethyl)pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 71014680
4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]pyridin-2-yl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 71015525
Tert-butyl 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoropiperidine-1-carboxylate
CID 71042651
4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-2-yl]pyridin-2-yl]-N-[5-(trifluoromethyl)pyridin-2-yl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 71042678
methyl 5-[5-chloro-6-[1-[[4-(trifluoromethyl)phenyl]carbamoyl]-3,6-dihydro-2H-pyridin-4-yl]pyridin-3-yl]-1,3-oxazole-4-carboxylate
CID 71042702

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide?
The IUPAC name of 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide (CID 90380917) is 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide.
What is the SMILES notation for 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide?
The canonical SMILES for 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide is Cc1ccc(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]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide?
The InChIKey is HOSPWCKLOFYJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFN5O3/c1-13-2-3-17(24-9-13)27-20(30)28-6-4-21(23,5-7-28)19-15(22)8-14(10-25-19)18-16(11-29)26-12-31-18/h2-3,8-10,12,29H,4-7,11H2,1H3,(H,24,27,30).
What are the key properties of 4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide?
4-[3-chloro-5-[4-(hydroxymethyl)-1,3-oxazol-5-yl]-2-pyridinyl]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide has a molecular weight of 445.88 g/mol, XLogP of 4.08, 4 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]-4-fluoro-N-(5-methyl-2-pyridinyl)piperidine-1-carboxamide is sourced from PubChem (CID 90380917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).