N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

C31H38FN3O2 — CID 58098160

IUPACN-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESO=C(NC[C@@H]1CCCC[C@H]1CN1CCC(c2noc3cc(F)ccc23)CC1)C1CCc2ccccc2C1
InChIInChI=1S/C31H38FN3O2/c32-27-11-12-28-29(18-27)37-34-30(28)22-13-15-35(16-14-22)20-26-8-4-3-7-25(26)19-33-31(36)24-10-9-21-5-1-2-6-23(21)17-24/h1-2,5-6,11-12,18,22,24-26H,3-4,7-10,13-17,19-20H2,(H,33,36)/t24?,25-,26-/m0/s1
InChIKeyIAQVUXNJLUFROV-WIXBZOCESA-N
MW503.66 g/mol
LogP5.87
Rot. Bonds6

About N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide

N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (PubChem CID 58098160) has the molecular formula C31H38FN3O2 and a molecular weight of 503.66 g/mol. Its IUPAC name is N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
PubChem CID58098160
Molecular FormulaC31H38FN3O2
Molecular Weight503.66 g/mol
Exact Mass503.29
IUPAC NameN-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
SMILESO=C(NC[C@@H]1CCCC[C@H]1CN1CCC(c2noc3cc(F)ccc23)CC1)C1CCc2ccccc2C1
InChIInChI=1S/C31H38FN3O2/c32-27-11-12-28-29(18-27)37-34-30(28)22-13-15-35(16-14-22)20-26-8-4-3-7-25(26)19-33-31(36)24-10-9-21-5-1-2-6-23(21)17-24/h1-2,5-6,11-12,18,22,24-26H,3-4,7-10,13-17,19-20H2,(H,33,36)/t24?,25-,26-/m0/s1
InChIKeyIAQVUXNJLUFROV-WIXBZOCESA-N
XLogP5.87
TPSA58.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.66
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide with MolForge

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Related Compounds

N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-3-(3-methylphenyl)prop-2-enamide
CID 123342149
7-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methoxy]-3,4-dihydro-1H-quinolin-2-one
CID 44628244
(E)-but-2-enedioic acid;1-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethanone
CID 18467371
(E)-but-2-enedioic acid;3-[1-[2-(1,3-dihydroisoindol-2-yl)propyl]piperidin-4-yl]-6-fluoro-1,2-benzoxazole
CID 18467304
bis(but-2-enedioic acid);6-fluoro-3-[1-(3-piperidin-1-ylpropyl)piperidin-4-yl]-1,2-benzoxazole
CID 67070997
[1-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl]-3,4-dihydro-1H-isoquinolin-2-yl]-(4-fluorophenyl)methanone
CID 69207299
N-[[2-(hydroxymethyl)cyclopentyl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107127092
(E)-N-[[(1S,2S)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-4-methylcyclobutyl]methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 88982667
N-[[2-(aminomethyl)cyclopentyl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide
CID 107127819
N-tert-butyl-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]acetamide
CID 155980716
1-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]-3-phenoxypropan-2-ol
CID 140972247
6-fluoro-3-[1-(4-indazol-1-ylbutyl)piperidin-4-yl]-1,2-benzoxazole
CID 141322818

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The IUPAC name of N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide (CID 58098160) is N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide.
What is the SMILES notation for N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The canonical SMILES for N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is O=C(NC[C@@H]1CCCC[C@H]1CN1CCC(c2noc3cc(F)ccc23)CC1)C1CCc2ccccc2C1.
What is the InChIKey of N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
The InChIKey is IAQVUXNJLUFROV-WIXBZOCESA-N. The full InChI is InChI=1S/C31H38FN3O2/c32-27-11-12-28-29(18-27)37-34-30(28)22-13-15-35(16-14-22)20-26-8-4-3-7-25(26)19-33-31(36)24-10-9-21-5-1-2-6-23(21)17-24/h1-2,5-6,11-12,18,22,24-26H,3-4,7-10,13-17,19-20H2,(H,33,36)/t24?,25-,26-/m0/s1.
What are the key properties of N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide?
N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide has a molecular weight of 503.66 g/mol, XLogP of 5.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R)-2-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]cyclohexyl]methyl]-1,2,3,4-tetrahydronaphthalene-2-carboxamide is sourced from PubChem (CID 58098160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).