(1R,2S)-1-(4-chlorophenyl)-2-(2,4-difluorophenyl)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)butan-2-ol

C29H28ClF2NO2 — CID 166606465

IUPAC(1R,2S)-1-(4-chlorophenyl)-2-(2,4-difluorophenyl)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)butan-2-ol
SMILESCOc1cc2ccccc2cc1[C@@H](c1ccc(Cl)cc1)[C@@](O)(CCN(C)C)c1ccc(F)cc1F
InChIInChI=1S/C29H28ClF2NO2/c1-33(2)15-14-29(34,25-13-12-23(31)18-26(25)32)28(19-8-10-22(30)11-9-19)24-16-20-6-4-5-7-21(20)17-27(24)35-3/h4-13,16-18,28,34H,14-15H2,1-3H3/t28-,29-/m1/s1
InChIKeyGFTSMPSVNVDWQE-FQLXRVMXSA-N
MW496.00 g/mol
LogP6.75
Rot. Bonds8

About (1R,2S)-1-(4-chlorophenyl)-2-(2,4-difluorophenyl)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)butan-2-ol

(1R,2S)-1-(4-chlorophenyl)-2-(2,4-difluorophenyl)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)butan-2-ol (PubChem CID 166606465) has the molecular formula C29H28ClF2NO2 and a molecular weight of 496.00 g/mol. Its IUPAC name is (1R,2S)-1-(4-chlorophenyl)-2-(2,4-difluorophenyl)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)butan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-(4-chlorophenyl)-2-(2,4-difluorophenyl)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)butan-2-ol
PubChem CID166606465
Molecular FormulaC29H28ClF2NO2
Molecular Weight496.00 g/mol
Exact Mass495.18
IUPAC Name(1R,2S)-1-(4-chlorophenyl)-2-(2,4-difluorophenyl)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)butan-2-ol
SMILESCOc1cc2ccccc2cc1[C@@H](c1ccc(Cl)cc1)[C@@](O)(CCN(C)C)c1ccc(F)cc1F
InChIInChI=1S/C29H28ClF2NO2/c1-33(2)15-14-29(34,25-13-12-23(31)18-26(25)32)28(19-8-10-22(30)11-9-19)24-16-20-6-4-5-7-21(20)17-27(24)35-3/h4-13,16-18,28,34H,14-15H2,1-3H3/t28-,29-/m1/s1
InChIKeyGFTSMPSVNVDWQE-FQLXRVMXSA-N
XLogP6.75
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.00
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-bromo-3-methoxynaphthalen-2-yl)-1-(4-chlorophenyl)-4-(dimethylamino)-2-phenylbutan-2-ol
CID 54670804
(1R,2S)-1-(7-bromo-3-methoxynaphthalen-2-yl)-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol
CID 166606416
1-(2-chloro-6,7-dimethoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 71516168
1-[5-(3,4-difluorophenyl)-2-methoxy-3-pyridinyl]-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 118672049
4-[benzyl(ethyl)amino]-1-(6-bromo-2-methoxyquinolin-3-yl)-2-(2,4-difluorophenyl)-1-phenylbutan-2-ol
CID 15979899
1-(4,7-dibromo-3-methoxynaphthalen-2-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 54670715
CID 88964570
CID 88964570
(2R)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
CID 138110294
N-[(3R)-4-(6-bromo-2-methoxyquinolin-3-yl)-3-(2,4-difluorophenyl)-3-hydroxy-4-phenylbutyl]-N-ethylimidazole-1-carboxamide
CID 58853332
1-[7-(bromomethoxy)naphthalen-2-yl]-2-(4-bromophenyl)-1-(4-chlorophenyl)-4-(dimethylamino)butan-2-ol
CID 135350000
4-(dimethylamino)-1-(2-methoxy-5-phenyl-3-pyridinyl)-1,2-diphenylbutan-2-ol;ethane
CID 144997558
(3-bromophenyl)-[3-[4-(dimethylamino)-2-hydroxy-2-naphthalen-1-yl-1-phenylbutyl]-2-methoxyquinolin-6-yl]methanone
CID 59199486

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-(4-chlorophenyl)-2-(2,4-difluorophenyl)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)butan-2-ol?
The IUPAC name of (1R,2S)-1-(4-chlorophenyl)-2-(2,4-difluorophenyl)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)butan-2-ol (CID 166606465) is (1R,2S)-1-(4-chlorophenyl)-2-(2,4-difluorophenyl)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)butan-2-ol.
What is the SMILES notation for (1R,2S)-1-(4-chlorophenyl)-2-(2,4-difluorophenyl)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)butan-2-ol?
The canonical SMILES for (1R,2S)-1-(4-chlorophenyl)-2-(2,4-difluorophenyl)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)butan-2-ol is COc1cc2ccccc2cc1[C@@H](c1ccc(Cl)cc1)[C@@](O)(CCN(C)C)c1ccc(F)cc1F.
What is the InChIKey of (1R,2S)-1-(4-chlorophenyl)-2-(2,4-difluorophenyl)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)butan-2-ol?
The InChIKey is GFTSMPSVNVDWQE-FQLXRVMXSA-N. The full InChI is InChI=1S/C29H28ClF2NO2/c1-33(2)15-14-29(34,25-13-12-23(31)18-26(25)32)28(19-8-10-22(30)11-9-19)24-16-20-6-4-5-7-21(20)17-27(24)35-3/h4-13,16-18,28,34H,14-15H2,1-3H3/t28-,29-/m1/s1.
What are the key properties of (1R,2S)-1-(4-chlorophenyl)-2-(2,4-difluorophenyl)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)butan-2-ol?
(1R,2S)-1-(4-chlorophenyl)-2-(2,4-difluorophenyl)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)butan-2-ol has a molecular weight of 496.00 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-(4-chlorophenyl)-2-(2,4-difluorophenyl)-4-(dimethylamino)-1-(3-methoxynaphthalen-2-yl)butan-2-ol is sourced from PubChem (CID 166606465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).