4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoropyridin-2-yl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C20H18F5N3O3 — CID 57770450

IUPAC4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESC1CN(CC=C1C2=C(C=C(C=N2)[C@@H](CO)O)F)C(=O)NC3=CC(=C(C=C3)C(F)(F)F)F
InChIInChI=1S/C20H18F5N3O3/c21-15-8-13(1-2-14(15)20(23,24)25)27-19(31)28-5-3-11(4-6-28)18-16(22)7-12(9-26-18)17(30)10-29/h1-3,7-9,17,29-30H,4-6,10H2,(H,27,31)/t17-/m1/s1
InChIKeyHTAIIDLOWOVQQD-QGZVFWFLSA-N
MW443.40 g/mol
LogP1.50
Rot. Bonds4

About 4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoropyridin-2-yl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide

4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoropyridin-2-yl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 57770450) has the molecular formula C20H18F5N3O3 and a molecular weight of 443.40 g/mol. Its IUPAC name is 4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound Name4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoropyridin-2-yl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID57770450
Molecular FormulaC20H18F5N3O3
Molecular Weight443.40 g/mol
Exact Mass443.13
IUPAC Name4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESC1CN(CC=C1C2=C(C=C(C=N2)[C@@H](CO)O)F)C(=O)NC3=CC(=C(C=C3)C(F)(F)F)F
InChIInChI=1S/C20H18F5N3O3/c21-15-8-13(1-2-14(15)20(23,24)25)27-19(31)28-5-3-11(4-6-28)18-16(22)7-12(9-26-18)17(30)10-29/h1-3,7-9,17,29-30H,4-6,10H2,(H,27,31)/t17-/m1/s1
InChIKeyHTAIIDLOWOVQQD-QGZVFWFLSA-N
XLogP1.50
TPSA85.70 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity662

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.40
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]pyridin-2-yl]-4-fluoro-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 25104368
4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]pyridin-2-yl]-N-[3-chloro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 25027804
4-[3-chloro-5-(1,2-dihydroxyethyl)pyridin-2-yl]-4-fluoro-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 57770412
US8921373, Aab
CID 70652314
US8921373, Aac
CID 70652315
4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]pyridin-2-yl]-N-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 25104366
N-(4-tert-butylphenyl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 25104369
N-(3-fluorophenyl)-3-hydroxy-3-pyridin-3-yl-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 3230885
1-(4-Fluoro-phenyl)-4-(5-fluoro-pyridin-2-yl)-4-piperazin-1-yl-butan-1-ol
CID 44298902
4-[3-chloro-5-[(1R)-1,2-dihydroxyethyl]pyridin-2-yl]-4-fluoro-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 25104367
4-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]pyridin-2-yl]-4-fluoro-N-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 25104485
4-[3-chloro-5-[(1R)-1,2-dihydroxyethyl]pyridin-2-yl]-4-fluoro-N-[3-fluoro-4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 25104486

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoropyridin-2-yl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of 4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoropyridin-2-yl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 57770450) is 4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for 4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoropyridin-2-yl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for 4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoropyridin-2-yl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is C1CN(CC=C1C2=C(C=C(C=N2)[C@@H](CO)O)F)C(=O)NC3=CC(=C(C=C3)C(F)(F)F)F.
What is the InChIKey of 4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoropyridin-2-yl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is HTAIIDLOWOVQQD-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H18F5N3O3/c21-15-8-13(1-2-14(15)20(23,24)25)27-19(31)28-5-3-11(4-6-28)18-16(22)7-12(9-26-18)17(30)10-29/h1-3,7-9,17,29-30H,4-6,10H2,(H,27,31)/t17-/m1/s1.
What are the key properties of 4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoropyridin-2-yl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoropyridin-2-yl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 443.40 g/mol, XLogP of 1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoropyridin-2-yl]-N-[3-fluoro-4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 57770450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).