2-adamantyl(phenyl)methanol;N-[2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(R)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(S)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;methane

C77H100F9N3O4 — CID 161311494

IUPAC2-adamantyl(phenyl)methanol;N-[2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(R)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(S)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;methane
SMILESC.C.C.O=C(NC(c1ccccc1)C1C2CC3CC(C2)CC1C3)C(F)(F)F.O=C(N[C@@H](c1ccccc1)C1C2CC3CC(C2)CC1C3)C(F)(F)F.O=C(N[C@H](c1ccccc1)C1C2CC3CC(C2)CC1C3)C(F)(F)F.OC(c1ccccc1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/3C19H22F3NO.C17H22O.3CH4/c3*20-19(21,22)18(24)23-17(13-4-2-1-3-5-13)16-14-7-11-6-12(9-14)10-15(16)8-11;18-17(13-4-2-1-3-5-13)16-14-7-11-6-12(9-14)10-15(16)8-11;;;/h3*1-5,11-12,14-17H,6-10H2,(H,23,24);1-5,11-12,14-18H,6-10H2;3*1H4/t2*11?,12?,14?,15?,16?,17-;;;;;/m10...../s1
InChIKeyVIYHSGYZLYCIHP-VEVUEHSTSA-N
MW1302.65 g/mol
LogP19.14
Rot. Bonds11

About 2-adamantyl(phenyl)methanol;N-[2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(R)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(S)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;methane

2-adamantyl(phenyl)methanol;N-[2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(R)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(S)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;methane (PubChem CID 161311494) has the molecular formula C77H100F9N3O4 and a molecular weight of 1302.65 g/mol. Its IUPAC name is 2-adamantyl(phenyl)methanol;N-[2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(R)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(S)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;methane.

Molecular Properties

Compound Name2-adamantyl(phenyl)methanol;N-[2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(R)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(S)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;methane
PubChem CID161311494
Molecular FormulaC77H100F9N3O4
Molecular Weight1302.65 g/mol
Exact Mass1301.76
IUPAC Name2-adamantyl(phenyl)methanol;N-[2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(R)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(S)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;methane
SMILESC.C.C.O=C(NC(c1ccccc1)C1C2CC3CC(C2)CC1C3)C(F)(F)F.O=C(N[C@@H](c1ccccc1)C1C2CC3CC(C2)CC1C3)C(F)(F)F.O=C(N[C@H](c1ccccc1)C1C2CC3CC(C2)CC1C3)C(F)(F)F.OC(c1ccccc1)C1C2CC3CC(C2)CC1C3
InChIInChI=1S/3C19H22F3NO.C17H22O.3CH4/c3*20-19(21,22)18(24)23-17(13-4-2-1-3-5-13)16-14-7-11-6-12(9-14)10-15(16)8-11;18-17(13-4-2-1-3-5-13)16-14-7-11-6-12(9-14)10-15(16)8-11;;;/h3*1-5,11-12,14-17H,6-10H2,(H,23,24);1-5,11-12,14-18H,6-10H2;3*1H4/t2*11?,12?,14?,15?,16?,17-;;;;;/m10...../s1
InChIKeyVIYHSGYZLYCIHP-VEVUEHSTSA-N
XLogP19.14
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001302.65
LogP ≤ 519.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[3-(hydroxymethyl)phenyl]phenyl]cyclopropyl]amino]butan-2-yl]acetamide
CID 21086275
(2S)-N-[(1S)-1-cyano-2-phenylethyl]-2-[[(1S)-1-[4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-3-methylbutanamide
CID 42635120
(2S)-N-[(1S)-1-cyano-2-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]-2-[[(1S)-1-[4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-3-methylbutanamide
CID 42635663
N-[(2S,3S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[3-(hydroxymethyl)phenyl]phenyl]cyclopropyl]amino]butan-2-yl]acetamide
CID 57487419
N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-[3-(hydroxymethyl)phenyl]phenyl]cyclopropyl]amino]butan-2-yl]acetamide
CID 57512164
N-[4-[[1-[3-(2-adamantyl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 58591259
N-[(2S,3R)-4-[[1-[3-(2-adamantyl)phenyl]cyclohexyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68539131
(2S)-N-(1-cyano-2-phenylethyl)-2-[[(1S)-1-[4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-3-methylbutanamide
CID 68779012
N-[(1S)-1-cyano-2-phenylethyl]-2-[[(1S)-1-[4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]phenyl]-2,2,2-trifluoroethyl]amino]-3-methylbutanamide
CID 68779013
[4-[[4-[2-(4-Fluorophenyl)-4-[3-(4-fluorophenyl)-3-hydroxypropyl]azetidin-3-yl]phenyl]methylamino]-4-oxobutyl]-trimethylazanium
CID 68958766
1-[4-[2-(dibenzylamino)ethyl]cyclohexyl]-3-[(2R)-1-hydroxy-1,1-diphenylpropan-2-yl]urea;2,2,2-trifluoroacetic acid
CID 69077673
1-[4-[2-(dibenzylamino)ethyl]cyclohexyl]-3-[(2S)-1-hydroxy-1,1-diphenylpropan-2-yl]urea;2,2,2-trifluoroacetic acid
CID 69081500

Frequently Asked Questions

What is the IUPAC name of 2-adamantyl(phenyl)methanol;N-[2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(R)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(S)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;methane?
The IUPAC name of 2-adamantyl(phenyl)methanol;N-[2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(R)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(S)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;methane (CID 161311494) is 2-adamantyl(phenyl)methanol;N-[2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(R)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(S)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;methane.
What is the SMILES notation for 2-adamantyl(phenyl)methanol;N-[2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(R)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(S)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;methane?
The canonical SMILES for 2-adamantyl(phenyl)methanol;N-[2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(R)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(S)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;methane is C.C.C.O=C(NC(c1ccccc1)C1C2CC3CC(C2)CC1C3)C(F)(F)F.O=C(N[C@@H](c1ccccc1)C1C2CC3CC(C2)CC1C3)C(F)(F)F.O=C(N[C@H](c1ccccc1)C1C2CC3CC(C2)CC1C3)C(F)(F)F.OC(c1ccccc1)C1C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-adamantyl(phenyl)methanol;N-[2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(R)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(S)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;methane?
The InChIKey is VIYHSGYZLYCIHP-VEVUEHSTSA-N. The full InChI is InChI=1S/3C19H22F3NO.C17H22O.3CH4/c3*20-19(21,22)18(24)23-17(13-4-2-1-3-5-13)16-14-7-11-6-12(9-14)10-15(16)8-11;18-17(13-4-2-1-3-5-13)16-14-7-11-6-12(9-14)10-15(16)8-11;;;/h3*1-5,11-12,14-17H,6-10H2,(H,23,24);1-5,11-12,14-18H,6-10H2;3*1H4/t2*11?,12?,14?,15?,16?,17-;;;;;/m10...../s1.
What are the key properties of 2-adamantyl(phenyl)methanol;N-[2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(R)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(S)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;methane?
2-adamantyl(phenyl)methanol;N-[2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(R)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(S)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;methane has a molecular weight of 1302.65 g/mol, XLogP of 19.14, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl(phenyl)methanol;N-[2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(R)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;N-[(S)-2-adamantyl(phenyl)methyl]-2,2,2-trifluoroacetamide;methane is sourced from PubChem (CID 161311494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).