(1R,2S)-2-[[(1S)-2,2-difluoro-3-naphthalen-1-yl-1-phenylbut-3-enyl]amino]-1,2-diphenylethanol

C34H29F2NO — CID 138981025

IUPAC(1R,2S)-2-[[(1S)-2,2-difluoro-3-naphthalen-1-yl-1-phenylbut-3-enyl]amino]-1,2-diphenylethanol
SMILESC=C(c1cccc2ccccc12)C(F)(F)[C@@H](N[C@@H](c1ccccc1)[C@H](O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H29F2NO/c1-24(29-23-13-21-25-14-11-12-22-30(25)29)34(35,36)33(28-19-9-4-10-20-28)37-31(26-15-5-2-6-16-26)32(38)27-17-7-3-8-18-27/h2-23,31-33,37-38H,1H2/t31-,32+,33-/m0/s1
InChIKeySRQMXJXGKRQTFI-DSPMFFIESA-N
MW505.61 g/mol
LogP8.29
Rot. Bonds9

About (1R,2S)-2-[[(1S)-2,2-difluoro-3-naphthalen-1-yl-1-phenylbut-3-enyl]amino]-1,2-diphenylethanol

(1R,2S)-2-[[(1S)-2,2-difluoro-3-naphthalen-1-yl-1-phenylbut-3-enyl]amino]-1,2-diphenylethanol (PubChem CID 138981025) has the molecular formula C34H29F2NO and a molecular weight of 505.61 g/mol. Its IUPAC name is (1R,2S)-2-[[(1S)-2,2-difluoro-3-naphthalen-1-yl-1-phenylbut-3-enyl]amino]-1,2-diphenylethanol.

Molecular Properties

Compound Name(1R,2S)-2-[[(1S)-2,2-difluoro-3-naphthalen-1-yl-1-phenylbut-3-enyl]amino]-1,2-diphenylethanol
PubChem CID138981025
Molecular FormulaC34H29F2NO
Molecular Weight505.61 g/mol
Exact Mass505.22
IUPAC Name(1R,2S)-2-[[(1S)-2,2-difluoro-3-naphthalen-1-yl-1-phenylbut-3-enyl]amino]-1,2-diphenylethanol
SMILESC=C(c1cccc2ccccc12)C(F)(F)[C@@H](N[C@@H](c1ccccc1)[C@H](O)c1ccccc1)c1ccccc1
InChIInChI=1S/C34H29F2NO/c1-24(29-23-13-21-25-14-11-12-22-30(25)29)34(35,36)33(28-19-9-4-10-20-28)37-31(26-15-5-2-6-16-26)32(38)27-17-7-3-8-18-27/h2-23,31-33,37-38H,1H2/t31-,32+,33-/m0/s1
InChIKeySRQMXJXGKRQTFI-DSPMFFIESA-N
XLogP8.29
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.61
LogP ≤ 58.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(Benzylamino)-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
CID 23647917
2-{[(2-Methylphenyl)methyl]amino}-1-[3-(trifluoromethyl)phenyl]ethan-1-ol
CID 23647918
2-(Benzylamino)-1,2-diphenylethanol
CID 222507
2-(1-Adamantylamino)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 44522753
3-(4-Benzhydrylpiperazin-1-yl)-1-(4-fluoronaphthalen-1-yl)propan-1-ol
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1-Phenyl-2-{[2-(trifluoromethyl)benzyl]amino}-1-propanol hydrochloride
CID 2979940
2-[Benzyl(propan-2-yl)amino]-1-naphthalen-2-ylethanol
CID 59570700
3-[(3,5-Difluorophenyl)methyl-propan-2-ylamino]-1-naphthalen-2-ylpropan-1-ol
CID 59570740
(1R,2R)-2-naphthalen-2-yl-1-phenyl-3-(2,2,2-trifluoroethylamino)propan-1-ol
CID 118689237
alpha-(2-Piperidyl)-3,6-bis(trifluoromethyl)-9-phenanthrenemethanol
CID 161869
3-[(3,4-Difluorophenyl)methyl-propan-2-ylamino]-1-naphthalen-2-ylpropan-1-ol
CID 24767805
3-[Benzyl(propan-2-yl)amino]-1-naphthalen-1-ylpropan-1-ol
CID 59570767

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-[[(1S)-2,2-difluoro-3-naphthalen-1-yl-1-phenylbut-3-enyl]amino]-1,2-diphenylethanol?
The IUPAC name of (1R,2S)-2-[[(1S)-2,2-difluoro-3-naphthalen-1-yl-1-phenylbut-3-enyl]amino]-1,2-diphenylethanol (CID 138981025) is (1R,2S)-2-[[(1S)-2,2-difluoro-3-naphthalen-1-yl-1-phenylbut-3-enyl]amino]-1,2-diphenylethanol.
What is the SMILES notation for (1R,2S)-2-[[(1S)-2,2-difluoro-3-naphthalen-1-yl-1-phenylbut-3-enyl]amino]-1,2-diphenylethanol?
The canonical SMILES for (1R,2S)-2-[[(1S)-2,2-difluoro-3-naphthalen-1-yl-1-phenylbut-3-enyl]amino]-1,2-diphenylethanol is C=C(c1cccc2ccccc12)C(F)(F)[C@@H](N[C@@H](c1ccccc1)[C@H](O)c1ccccc1)c1ccccc1.
What is the InChIKey of (1R,2S)-2-[[(1S)-2,2-difluoro-3-naphthalen-1-yl-1-phenylbut-3-enyl]amino]-1,2-diphenylethanol?
The InChIKey is SRQMXJXGKRQTFI-DSPMFFIESA-N. The full InChI is InChI=1S/C34H29F2NO/c1-24(29-23-13-21-25-14-11-12-22-30(25)29)34(35,36)33(28-19-9-4-10-20-28)37-31(26-15-5-2-6-16-26)32(38)27-17-7-3-8-18-27/h2-23,31-33,37-38H,1H2/t31-,32+,33-/m0/s1.
What are the key properties of (1R,2S)-2-[[(1S)-2,2-difluoro-3-naphthalen-1-yl-1-phenylbut-3-enyl]amino]-1,2-diphenylethanol?
(1R,2S)-2-[[(1S)-2,2-difluoro-3-naphthalen-1-yl-1-phenylbut-3-enyl]amino]-1,2-diphenylethanol has a molecular weight of 505.61 g/mol, XLogP of 8.29, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-[[(1S)-2,2-difluoro-3-naphthalen-1-yl-1-phenylbut-3-enyl]amino]-1,2-diphenylethanol is sourced from PubChem (CID 138981025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).