N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide

C25H28F3N3O4 — CID 154732823

IUPACN-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide
SMILESO=C(NC[C@@H](O)[C@@H]1Cc2ccccc2CN1)c1ccc(C(=O)N2CCC(O)(C(F)(F)F)CC2)cc1
InChIInChI=1S/C25H28F3N3O4/c26-25(27,28)24(35)9-11-31(12-10-24)23(34)17-7-5-16(6-8-17)22(33)30-15-21(32)20-13-18-3-1-2-4-19(18)14-29-20/h1-8,20-21,29,32,35H,9-15H2,(H,30,33)/t20-,21+/m0/s1
InChIKeyULVYRDGVMNMZFY-LEWJYISDSA-N
MW491.51 g/mol
LogP2.02
Rot. Bonds5

About N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide

N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide (PubChem CID 154732823) has the molecular formula C25H28F3N3O4 and a molecular weight of 491.51 g/mol. Its IUPAC name is N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide.

Molecular Properties

Compound NameN-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide
PubChem CID154732823
Molecular FormulaC25H28F3N3O4
Molecular Weight491.51 g/mol
Exact Mass491.20
IUPAC NameN-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide
SMILESO=C(NC[C@@H](O)[C@@H]1Cc2ccccc2CN1)c1ccc(C(=O)N2CCC(O)(C(F)(F)F)CC2)cc1
InChIInChI=1S/C25H28F3N3O4/c26-25(27,28)24(35)9-11-31(12-10-24)23(34)17-7-5-16(6-8-17)22(33)30-15-21(32)20-13-18-3-1-2-4-19(18)14-29-20/h1-8,20-21,29,32,35H,9-15H2,(H,30,33)/t20-,21+/m0/s1
InChIKeyULVYRDGVMNMZFY-LEWJYISDSA-N
XLogP2.02
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.51
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide with MolForge

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Related Compounds

N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-(trifluoromethoxy)benzamide
CID 118929837
[(3S)-3-hydroxy-3-(trifluoromethyl)pyrrolidin-1-yl]-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 125118534
N-[(2S)-3-(2,3-dihydro-1H-inden-2-ylamino)-2-hydroxypropyl]-4-(1-oxa-7-azaspiro[3.5]nonane-7-carbonyl)benzamide
CID 118929237
1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-oxo-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 166927543
N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2-phenyl-1,3-oxazole-4-carboxamide
CID 118929969
2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-(3-oxa-8-azabicyclo[3.2.1]octane-8-carbonyl)benzamide
CID 130429482
6-(4-acetylpiperazin-1-yl)-2-ethoxy-N-[2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide
CID 155130966
1-ethyl-4-[(2S)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-8-(2-isocyano-7-azaspiro[3.5]nonane-7-carbonyl)-2,3-dihydro-1,4-benzodiazepin-5-one
CID 169016222
2-ethoxy-6-(4-hydroxypiperidin-1-yl)-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]pyridine-3-carboxamide;dihydrochloride
CID 130406221
8-(8,8-difluoro-6-azaspiro[2.5]octane-6-carbonyl)-1-ethyl-4-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-2,3-dihydro-1,4-benzodiazepin-5-one
CID 166927187
6-(1-acetylpiperidin-4-yl)oxy-2-ethoxy-N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]pyridine-3-carboxamide
CID 130406153
2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-6-ethoxy-N-[2-hydroxy-2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1-oxo-3H-isoindole-5-carboxamide
CID 175174694

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide?
The IUPAC name of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide (CID 154732823) is N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide.
What is the SMILES notation for N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide?
The canonical SMILES for N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide is O=C(NC[C@@H](O)[C@@H]1Cc2ccccc2CN1)c1ccc(C(=O)N2CCC(O)(C(F)(F)F)CC2)cc1.
What is the InChIKey of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide?
The InChIKey is ULVYRDGVMNMZFY-LEWJYISDSA-N. The full InChI is InChI=1S/C25H28F3N3O4/c26-25(27,28)24(35)9-11-31(12-10-24)23(34)17-7-5-16(6-8-17)22(33)30-15-21(32)20-13-18-3-1-2-4-19(18)14-29-20/h1-8,20-21,29,32,35H,9-15H2,(H,30,33)/t20-,21+/m0/s1.
What are the key properties of N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide?
N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide has a molecular weight of 491.51 g/mol, XLogP of 2.02, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-hydroxy-2-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]ethyl]-4-[4-hydroxy-4-(trifluoromethyl)piperidine-1-carbonyl]benzamide is sourced from PubChem (CID 154732823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).