3-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide

C33H38F2N2O2 — CID 21084907

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C3CC4CCC3C4)c2)c1
InChIInChI=1S/C33H38F2N2O2/c1-2-21-5-3-6-23(11-21)19-36-20-32(38)31(16-24-13-28(34)18-29(35)14-24)37-33(39)27-8-4-7-25(17-27)30-15-22-9-10-26(30)12-22/h3-8,11,13-14,17-18,22,26,30-32,36,38H,2,9-10,12,15-16,19-20H2,1H3,(H,37,39)
InChIKeyFMRJCFXMUJZRLF-UHFFFAOYSA-N
MW532.68 g/mol
LogP5.92
Rot. Bonds11

About 3-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide

3-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide (PubChem CID 21084907) has the molecular formula C33H38F2N2O2 and a molecular weight of 532.68 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
PubChem CID21084907
Molecular FormulaC33H38F2N2O2
Molecular Weight532.68 g/mol
Exact Mass532.29
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide
SMILESCCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C3CC4CCC3C4)c2)c1
InChIInChI=1S/C33H38F2N2O2/c1-2-21-5-3-6-23(11-21)19-36-20-32(38)31(16-24-13-28(34)18-29(35)14-24)37-33(39)27-8-4-7-25(17-27)30-15-22-9-10-26(30)12-22/h3-8,11,13-14,17-18,22,26,30-32,36,38H,2,9-10,12,15-16,19-20H2,1H3,(H,37,39)
InChIKeyFMRJCFXMUJZRLF-UHFFFAOYSA-N
XLogP5.92
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.68
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-N-[(2S,3S,5R)-1-(3,5-difluorophenyl)-3-hydroxy-5-methyl-5-[(2-methylpropyl)carbamoyl]pentan-2-yl]-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 6918716
N'-{(1s,2r)-1-(3,5-Difluorobenzyl)-2-Hydroxy-3-[(3-Iodobenzyl)amino]propyl}-5-Methyl-N,N-Dipropylisophthalamide
CID 11628951
N'-[(1S,2S)-2-[(2R)-4-benzylpiperazin-2-yl]-1-(3,5-difluorobenzyl)-2-hydroxyethyl]-5-methyl-N,N-dipropylbenzene-1,3-dicarboxamide
CID 11707063
3-N-[(2S,3R)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-1-N,1-N-dipropylbenzene-1,3-dicarboxamide
CID 16109352
N'-[(1s,2r)-2-[(2r,4s)-4-Benzylpiperidin-2-Yl]-1-(3,5-Difluorobenzyl)-2-Hydroxyethyl]-5-Methyl-N,N-Dipropylbenzene-1,3-Dicarboxamide
CID 24808496
1-N-[(2S,3R)-4-[(cyclopropylmethyl)amino]-3-hydroxy-1-phenylbutan-2-yl]-5-(2-acetylphenyl)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644703
1-N-[(2S,3R)-4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-acetylphenyl)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644705
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[(1S)-1-phenylethyl]amino}butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644707
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-{[(1R)-1-phenylethyl]amino}butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23644708
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(prop-2-en-1-ylamino)butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23647401
5-(2-acetylphenyl)-1-N-[(2S,3R)-3-hydroxy-1-phenyl-4-(propan-2-ylamino)butan-2-yl]-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23647402
1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(2-acetylphenyl)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 23647403

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide (CID 21084907) is 3-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide is CCc1cccc(CNCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)c2cccc(C3CC4CCC3C4)c2)c1.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide?
The InChIKey is FMRJCFXMUJZRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F2N2O2/c1-2-21-5-3-6-23(11-21)19-36-20-32(38)31(16-24-13-28(34)18-29(35)14-24)37-33(39)27-8-4-7-25(17-27)30-15-22-9-10-26(30)12-22/h3-8,11,13-14,17-18,22,26,30-32,36,38H,2,9-10,12,15-16,19-20H2,1H3,(H,37,39).
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide?
3-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide has a molecular weight of 532.68 g/mol, XLogP of 5.92, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-N-[1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]benzamide is sourced from PubChem (CID 21084907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).