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

C24H22F3N3O3 — CID 118310896

IUPAC6-[(1S)-1,2-dihydroxyethyl]-4-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(N2CCc3c(cccc3-c3ccc(C(F)(F)F)cc3)C2)cc([C@H](O)CO)n1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)16-6-4-14(5-7-16)18-3-1-2-15-12-30(9-8-19(15)18)17-10-20(22(32)13-31)29-21(11-17)23(28)33/h1-7,10-11,22,31-32H,8-9,12-13H2,(H2,28,33)/t22-/m1/s1
InChIKeyBKZXMCAIWWDHSQ-JOCHJYFZSA-N
MW457.45 g/mol
LogP3.45
Rot. Bonds5

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

6-[(1S)-1,2-dihydroxyethyl]-4-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide (PubChem CID 118310896) has the molecular formula C24H22F3N3O3 and a molecular weight of 457.45 g/mol. Its IUPAC name is 6-[(1S)-1,2-dihydroxyethyl]-4-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[(1S)-1,2-dihydroxyethyl]-4-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide
PubChem CID118310896
Molecular FormulaC24H22F3N3O3
Molecular Weight457.45 g/mol
Exact Mass457.16
IUPAC Name6-[(1S)-1,2-dihydroxyethyl]-4-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(N2CCc3c(cccc3-c3ccc(C(F)(F)F)cc3)C2)cc([C@H](O)CO)n1
InChIInChI=1S/C24H22F3N3O3/c25-24(26,27)16-6-4-14(5-7-16)18-3-1-2-15-12-30(9-8-19(15)18)17-10-20(22(32)13-31)29-21(11-17)23(28)33/h1-7,10-11,22,31-32H,8-9,12-13H2,(H2,28,33)/t22-/m1/s1
InChIKeyBKZXMCAIWWDHSQ-JOCHJYFZSA-N
XLogP3.45
TPSA99.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.45
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1,2-dihydroxyethyl]-4-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide?
The IUPAC name of 6-[(1S)-1,2-dihydroxyethyl]-4-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide (CID 118310896) is 6-[(1S)-1,2-dihydroxyethyl]-4-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[(1S)-1,2-dihydroxyethyl]-4-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-[(1S)-1,2-dihydroxyethyl]-4-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide is NC(=O)c1cc(N2CCc3c(cccc3-c3ccc(C(F)(F)F)cc3)C2)cc([C@H](O)CO)n1.
What is the InChIKey of 6-[(1S)-1,2-dihydroxyethyl]-4-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide?
The InChIKey is BKZXMCAIWWDHSQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H22F3N3O3/c25-24(26,27)16-6-4-14(5-7-16)18-3-1-2-15-12-30(9-8-19(15)18)17-10-20(22(32)13-31)29-21(11-17)23(28)33/h1-7,10-11,22,31-32H,8-9,12-13H2,(H2,28,33)/t22-/m1/s1.
What are the key properties of 6-[(1S)-1,2-dihydroxyethyl]-4-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide?
6-[(1S)-1,2-dihydroxyethyl]-4-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide has a molecular weight of 457.45 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1,2-dihydroxyethyl]-4-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 118310896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).