(2S)-N-[(1R)-1-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methyl-1,3-oxazol-2-yl]-2-methylpropyl]oxolane-2-carboxamide

C19H27F2N3O4 — CID 171915966

IUPAC(2S)-N-[(1R)-1-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methyl-1,3-oxazol-2-yl]-2-methylpropyl]oxolane-2-carboxamide
SMILESCc1oc([C@H](NC(=O)[C@@H]2CCCO2)C(C)C)nc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C19H27F2N3O4/c1-11(2)14(22-16(25)13-5-4-10-27-13)17-23-15(12(3)28-17)18(26)24-8-6-19(20,21)7-9-24/h11,13-14H,4-10H2,1-3H3,(H,22,25)/t13-,14+/m0/s1
InChIKeyAYXOITMFHUXHLA-UONOGXRCSA-N
MW399.44 g/mol
LogP2.85
Rot. Bonds5

About (2S)-N-[(1R)-1-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methyl-1,3-oxazol-2-yl]-2-methylpropyl]oxolane-2-carboxamide

(2S)-N-[(1R)-1-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methyl-1,3-oxazol-2-yl]-2-methylpropyl]oxolane-2-carboxamide (PubChem CID 171915966) has the molecular formula C19H27F2N3O4 and a molecular weight of 399.44 g/mol. Its IUPAC name is (2S)-N-[(1R)-1-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methyl-1,3-oxazol-2-yl]-2-methylpropyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[(1R)-1-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methyl-1,3-oxazol-2-yl]-2-methylpropyl]oxolane-2-carboxamide
PubChem CID171915966
Molecular FormulaC19H27F2N3O4
Molecular Weight399.44 g/mol
Exact Mass399.20
IUPAC Name(2S)-N-[(1R)-1-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methyl-1,3-oxazol-2-yl]-2-methylpropyl]oxolane-2-carboxamide
SMILESCc1oc([C@H](NC(=O)[C@@H]2CCCO2)C(C)C)nc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C19H27F2N3O4/c1-11(2)14(22-16(25)13-5-4-10-27-13)17-23-15(12(3)28-17)18(26)24-8-6-19(20,21)7-9-24/h11,13-14H,4-10H2,1-3H3,(H,22,25)/t13-,14+/m0/s1
InChIKeyAYXOITMFHUXHLA-UONOGXRCSA-N
XLogP2.85
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1R)-1-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methyl-1,3-oxazol-2-yl]-2-methylpropyl]oxolane-2-carboxamide?
The IUPAC name of (2S)-N-[(1R)-1-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methyl-1,3-oxazol-2-yl]-2-methylpropyl]oxolane-2-carboxamide (CID 171915966) is (2S)-N-[(1R)-1-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methyl-1,3-oxazol-2-yl]-2-methylpropyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S)-N-[(1R)-1-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methyl-1,3-oxazol-2-yl]-2-methylpropyl]oxolane-2-carboxamide?
The canonical SMILES for (2S)-N-[(1R)-1-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methyl-1,3-oxazol-2-yl]-2-methylpropyl]oxolane-2-carboxamide is Cc1oc([C@H](NC(=O)[C@@H]2CCCO2)C(C)C)nc1C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of (2S)-N-[(1R)-1-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methyl-1,3-oxazol-2-yl]-2-methylpropyl]oxolane-2-carboxamide?
The InChIKey is AYXOITMFHUXHLA-UONOGXRCSA-N. The full InChI is InChI=1S/C19H27F2N3O4/c1-11(2)14(22-16(25)13-5-4-10-27-13)17-23-15(12(3)28-17)18(26)24-8-6-19(20,21)7-9-24/h11,13-14H,4-10H2,1-3H3,(H,22,25)/t13-,14+/m0/s1.
What are the key properties of (2S)-N-[(1R)-1-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methyl-1,3-oxazol-2-yl]-2-methylpropyl]oxolane-2-carboxamide?
(2S)-N-[(1R)-1-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methyl-1,3-oxazol-2-yl]-2-methylpropyl]oxolane-2-carboxamide has a molecular weight of 399.44 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(1R)-1-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methyl-1,3-oxazol-2-yl]-2-methylpropyl]oxolane-2-carboxamide is sourced from PubChem (CID 171915966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).