cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

C28H26F3NO4 — CID 155451534

IUPACcis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCCc2ccccc2)cc(C)c1C(=O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C28H26F3NO4/c1-16-12-20(36-11-10-18-6-4-3-5-7-18)13-17(2)25(16)26(33)32-24-14-19(21-15-22(21)27(34)35)8-9-23(24)28(29,30)31/h3-9,12-14,21-22H,10-11,15H2,1-2H3,(H,32,33)(H,34,35)/t21-,22-/m1/s1
InChIKeyKQSSLKMXDAIYKO-FGZHOGPDSA-N
MW497.51 g/mol
LogP6.38
Rot. Bonds8

About cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid

cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 155451534) has the molecular formula C28H26F3NO4 and a molecular weight of 497.51 g/mol. Its IUPAC name is cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID155451534
Molecular FormulaC28H26F3NO4
Molecular Weight497.51 g/mol
Exact Mass497.18
IUPAC Namecis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid
SMILESCc1cc(OCCc2ccccc2)cc(C)c1C(=O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1C(F)(F)F
InChIInChI=1S/C28H26F3NO4/c1-16-12-20(36-11-10-18-6-4-3-5-7-18)13-17(2)25(16)26(33)32-24-14-19(21-15-22(21)27(34)35)8-9-23(24)28(29,30)31/h3-9,12-14,21-22H,10-11,15H2,1-2H3,(H,32,33)(H,34,35)/t21-,22-/m1/s1
InChIKeyKQSSLKMXDAIYKO-FGZHOGPDSA-N
XLogP6.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.51
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid (CID 155451534) is cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is Cc1cc(OCCc2ccccc2)cc(C)c1C(=O)Nc1cc([C@H]2C[C@H]2C(=O)O)ccc1C(F)(F)F.
What is the InChIKey of cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is KQSSLKMXDAIYKO-FGZHOGPDSA-N. The full InChI is InChI=1S/C28H26F3NO4/c1-16-12-20(36-11-10-18-6-4-3-5-7-18)13-17(2)25(16)26(33)32-24-14-19(21-15-22(21)27(34)35)8-9-23(24)28(29,30)31/h3-9,12-14,21-22H,10-11,15H2,1-2H3,(H,32,33)(H,34,35)/t21-,22-/m1/s1.
What are the key properties of cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid?
cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 497.51 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-2-[3-[[2,6-dimethyl-4-(2-phenylethoxy)benzoyl]amino]-4-(trifluoromethyl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155451534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).