cis-(1R,2S)-2-[3-[[hydroxy-[3-(2-phenylethoxy)-2-propan-2-ylphenyl]methyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

C29H30F3NO4 — CID 155451608

IUPACcis-(1R,2S)-2-[3-[[hydroxy-[3-(2-phenylethoxy)-2-propan-2-ylphenyl]methyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)c1c(OCCc2ccccc2)cccc1C(O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C29H30F3NO4/c1-17(2)26-20(9-6-10-25(26)37-14-13-18-7-4-3-5-8-18)27(34)33-24-15-19(21-16-22(21)28(35)36)11-12-23(24)29(30,31)32/h3-12,15,17,21-22,27,33-34H,13-14,16H2,1-2H3,(H,35,36)/t21-,22-,27?/m1/s1
InChIKeyKCINDEYURHLSHB-XBRHSWDSSA-N
MW513.56 g/mol
LogP6.74
Rot. Bonds10

About cis-(1R,2S)-2-[3-[[hydroxy-[3-(2-phenylethoxy)-2-propan-2-ylphenyl]methyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[3-[[hydroxy-[3-(2-phenylethoxy)-2-propan-2-ylphenyl]methyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 155451608) has the molecular formula C29H30F3NO4 and a molecular weight of 513.56 g/mol. Its IUPAC name is cis-(1R,2S)-2-[3-[[hydroxy-[3-(2-phenylethoxy)-2-propan-2-ylphenyl]methyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[3-[[hydroxy-[3-(2-phenylethoxy)-2-propan-2-ylphenyl]methyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID155451608
Molecular FormulaC29H30F3NO4
Molecular Weight513.56 g/mol
Exact Mass513.21
IUPAC Namecis-(1R,2S)-2-[3-[[hydroxy-[3-(2-phenylethoxy)-2-propan-2-ylphenyl]methyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC(C)c1c(OCCc2ccccc2)cccc1C(O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C29H30F3NO4/c1-17(2)26-20(9-6-10-25(26)37-14-13-18-7-4-3-5-8-18)27(34)33-24-15-19(21-16-22(21)28(35)36)11-12-23(24)29(30,31)32/h3-12,15,17,21-22,27,33-34H,13-14,16H2,1-2H3,(H,35,36)/t21-,22-,27?/m1/s1
InChIKeyKCINDEYURHLSHB-XBRHSWDSSA-N
XLogP6.74
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[3-[[hydroxy-[3-(2-phenylethoxy)-2-propan-2-ylphenyl]methyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[3-[[hydroxy-[3-(2-phenylethoxy)-2-propan-2-ylphenyl]methyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 155451608) is cis-(1R,2S)-2-[3-[[hydroxy-[3-(2-phenylethoxy)-2-propan-2-ylphenyl]methyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[3-[[hydroxy-[3-(2-phenylethoxy)-2-propan-2-ylphenyl]methyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[3-[[hydroxy-[3-(2-phenylethoxy)-2-propan-2-ylphenyl]methyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is CC(C)c1c(OCCc2ccccc2)cccc1C(O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1C(F)(F)F.
What is the InChIKey of cis-(1R,2S)-2-[3-[[hydroxy-[3-(2-phenylethoxy)-2-propan-2-ylphenyl]methyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is KCINDEYURHLSHB-XBRHSWDSSA-N. The full InChI is InChI=1S/C29H30F3NO4/c1-17(2)26-20(9-6-10-25(26)37-14-13-18-7-4-3-5-8-18)27(34)33-24-15-19(21-16-22(21)28(35)36)11-12-23(24)29(30,31)32/h3-12,15,17,21-22,27,33-34H,13-14,16H2,1-2H3,(H,35,36)/t21-,22-,27?/m1/s1.
What are the key properties of cis-(1R,2S)-2-[3-[[hydroxy-[3-(2-phenylethoxy)-2-propan-2-ylphenyl]methyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[3-[[hydroxy-[3-(2-phenylethoxy)-2-propan-2-ylphenyl]methyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 513.56 g/mol, XLogP of 6.74, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[3-[[hydroxy-[3-(2-phenylethoxy)-2-propan-2-ylphenyl]methyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155451608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).