6-[(3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide

C20H20F3N5O3 — CID 142613664

IUPAC6-[(3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CC[C@H](C(=O)N3OCC[C@@H]3c3cc(F)cc(F)c3)[C@H](F)C2)ncn1
InChIInChI=1S/C20H20F3N5O3/c21-12-5-11(6-13(22)7-12)17-2-4-31-28(17)20(30)14-1-3-27(9-15(14)23)18-8-16(19(24)29)25-10-26-18/h5-8,10,14-15,17H,1-4,9H2,(H2,24,29)/t14-,15+,17+/m0/s1
InChIKeyHDIVONKHAVAELZ-ZMSDIMECSA-N
MW435.41 g/mol
LogP1.92
Rot. Bonds4

About 6-[(3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide

6-[(3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 142613664) has the molecular formula C20H20F3N5O3 and a molecular weight of 435.41 g/mol. Its IUPAC name is 6-[(3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-[(3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID142613664
Molecular FormulaC20H20F3N5O3
Molecular Weight435.41 g/mol
Exact Mass435.15
IUPAC Name6-[(3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide
SMILESNC(=O)c1cc(N2CC[C@H](C(=O)N3OCC[C@@H]3c3cc(F)cc(F)c3)[C@H](F)C2)ncn1
InChIInChI=1S/C20H20F3N5O3/c21-12-5-11(6-13(22)7-12)17-2-4-31-28(17)20(30)14-1-3-27(9-15(14)23)18-8-16(19(24)29)25-10-26-18/h5-8,10,14-15,17H,1-4,9H2,(H2,24,29)/t14-,15+,17+/m0/s1
InChIKeyHDIVONKHAVAELZ-ZMSDIMECSA-N
XLogP1.92
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.41
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of 6-[(3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide (CID 142613664) is 6-[(3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-[(3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-[(3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide is NC(=O)c1cc(N2CC[C@H](C(=O)N3OCC[C@@H]3c3cc(F)cc(F)c3)[C@H](F)C2)ncn1.
What is the InChIKey of 6-[(3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is HDIVONKHAVAELZ-ZMSDIMECSA-N. The full InChI is InChI=1S/C20H20F3N5O3/c21-12-5-11(6-13(22)7-12)17-2-4-31-28(17)20(30)14-1-3-27(9-15(14)23)18-8-16(19(24)29)25-10-26-18/h5-8,10,14-15,17H,1-4,9H2,(H2,24,29)/t14-,15+,17+/m0/s1.
What are the key properties of 6-[(3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide?
6-[(3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 435.41 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4R)-4-[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]-3-fluoropiperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 142613664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).