[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-(3-methoxyphenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid

C24H27Cl2F3N2O5 — CID 69495944

IUPAC[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-(3-methoxyphenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid
SMILESCOc1cccc(C(NC(=O)O)[C@](CCCO)(CN(C)C(=O)CC(F)(F)F)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C24H27Cl2F3N2O5/c1-31(20(33)13-24(27,28)29)14-23(9-4-10-32,16-7-8-18(25)19(26)12-16)21(30-22(34)35)15-5-3-6-17(11-15)36-2/h3,5-8,11-12,21,30,32H,4,9-10,13-14H2,1-2H3,(H,34,35)/t21?,23-/m1/s1
InChIKeyJIPPPNPVCWRREI-JFGZAKSSSA-N
MW551.39 g/mol
LogP5.43
Rot. Bonds11

About [(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-(3-methoxyphenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid

[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-(3-methoxyphenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid (PubChem CID 69495944) has the molecular formula C24H27Cl2F3N2O5 and a molecular weight of 551.39 g/mol. Its IUPAC name is [(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-(3-methoxyphenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-(3-methoxyphenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid
PubChem CID69495944
Molecular FormulaC24H27Cl2F3N2O5
Molecular Weight551.39 g/mol
Exact Mass550.12
IUPAC Name[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-(3-methoxyphenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid
SMILESCOc1cccc(C(NC(=O)O)[C@](CCCO)(CN(C)C(=O)CC(F)(F)F)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C24H27Cl2F3N2O5/c1-31(20(33)13-24(27,28)29)14-23(9-4-10-32,16-7-8-18(25)19(26)12-16)21(30-22(34)35)15-5-3-6-17(11-15)36-2/h3,5-8,11-12,21,30,32H,4,9-10,13-14H2,1-2H3,(H,34,35)/t21?,23-/m1/s1
InChIKeyJIPPPNPVCWRREI-JFGZAKSSSA-N
XLogP5.43
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.39
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3,4-dichlorophenyl)-2,2-dimethyl-4-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]-6-oxohexan-3-yl]carbamic acid
CID 87858153
(3-methoxyphenyl) N-[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]pent-4-en-2-yl]-N-methylcarbamate
CID 58696270
N-[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-[methyl(3,3,3-trifluoropropanoyl)amino]pentan-2-yl]-N-[(2,3-dichlorophenyl)methyl]carbamate
CID 152753501
2-(3-methoxyphenyl)-2-[methyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 134714258
tert-butyl-[2-(3,4-dichlorophenyl)-4,5-dihydroxy-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid
CID 69495942
[4-(3,4-dichlorophenyl)-6,7-dihydroxy-2,2-dimethyl-4-[[methyl-(2,2,2-trifluoroacetyl)amino]methyl]heptan-3-yl]carbamic acid
CID 87858187
1-(3,4-dichlorophenyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
CID 24528863
3-(3,4-dichlorophenyl)-5-hydroxy-N-[(3-methoxyphenyl)methyl]-N-methylpentanamide
CID 19029342
[(2S)-2-(3,4-dichlorophenyl)-1-[methyl(3,3,3-trifluoropropanoyl)amino]-5-oxopentan-2-yl]-[(4-fluorophenyl)methyl]carbamic acid
CID 87858232
(3,4-dichlorophenyl)-(3-methoxyphenyl)methanol
CID 61083356
2,2,2-trifluoroethyl N-[(1R)-1-(3-methoxyphenyl)ethyl]carbamate
CID 81373961
ethyl N-[2,2-dibromo-1-(3-methoxyphenyl)-2-nitroethyl]carbamate
CID 56651780

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-(3-methoxyphenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid?
The IUPAC name of [(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-(3-methoxyphenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid (CID 69495944) is [(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-(3-methoxyphenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid.
What is the SMILES notation for [(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-(3-methoxyphenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid?
The canonical SMILES for [(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-(3-methoxyphenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid is COc1cccc(C(NC(=O)O)[C@](CCCO)(CN(C)C(=O)CC(F)(F)F)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of [(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-(3-methoxyphenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid?
The InChIKey is JIPPPNPVCWRREI-JFGZAKSSSA-N. The full InChI is InChI=1S/C24H27Cl2F3N2O5/c1-31(20(33)13-24(27,28)29)14-23(9-4-10-32,16-7-8-18(25)19(26)12-16)21(30-22(34)35)15-5-3-6-17(11-15)36-2/h3,5-8,11-12,21,30,32H,4,9-10,13-14H2,1-2H3,(H,34,35)/t21?,23-/m1/s1.
What are the key properties of [(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-(3-methoxyphenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid?
[(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-(3-methoxyphenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid has a molecular weight of 551.39 g/mol, XLogP of 5.43, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(3,4-dichlorophenyl)-5-hydroxy-1-(3-methoxyphenyl)-2-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]pentyl]carbamic acid is sourced from PubChem (CID 69495944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).