N-(4-tert-butylphenyl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide

C23H28FN3O3 — CID 25104369

IUPACN-(4-tert-butylphenyl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CC=C(c3ncc([C@H](O)CO)cc3F)CC2)cc1
InChIInChI=1S/C23H28FN3O3/c1-23(2,3)17-4-6-18(7-5-17)26-22(30)27-10-8-15(9-11-27)21-19(24)12-16(13-25-21)20(29)14-28/h4-8,12-13,20,28-29H,9-11,14H2,1-3H3,(H,26,30)/t20-/m1/s1
InChIKeyOGIDAISTBSGWLV-HXUWFJFHSA-N
MW413.49 g/mol
LogP3.87
Rot. Bonds4

About N-(4-tert-butylphenyl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide

N-(4-tert-butylphenyl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide (PubChem CID 25104369) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
PubChem CID25104369
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC NameN-(4-tert-butylphenyl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
SMILESCC(C)(C)c1ccc(NC(=O)N2CC=C(c3ncc([C@H](O)CO)cc3F)CC2)cc1
InChIInChI=1S/C23H28FN3O3/c1-23(2,3)17-4-6-18(7-5-17)26-22(30)27-10-8-15(9-11-27)21-19(24)12-16(13-25-21)20(29)14-28/h4-8,12-13,20,28-29H,9-11,14H2,1-3H3,(H,26,30)/t20-/m1/s1
InChIKeyOGIDAISTBSGWLV-HXUWFJFHSA-N
XLogP3.87
TPSA85.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide (CID 25104369) is N-(4-tert-butylphenyl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide is CC(C)(C)c1ccc(NC(=O)N2CC=C(c3ncc([C@H](O)CO)cc3F)CC2)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
The InChIKey is OGIDAISTBSGWLV-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-23(2,3)17-4-6-18(7-5-17)26-22(30)27-10-8-15(9-11-27)21-19(24)12-16(13-25-21)20(29)14-28/h4-8,12-13,20,28-29H,9-11,14H2,1-3H3,(H,26,30)/t20-/m1/s1.
What are the key properties of N-(4-tert-butylphenyl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide?
N-(4-tert-butylphenyl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide has a molecular weight of 413.49 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-4-[5-[(1S)-1,2-dihydroxyethyl]-3-fluoro-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide is sourced from PubChem (CID 25104369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).