ethyl 2-[(1R,3S,4R)-4-(cycloheptylamino)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetate

C24H34F3NO2 — CID 67129622

IUPACethyl 2-[(1R,3S,4R)-4-(cycloheptylamino)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetate
SMILESCCOC(=O)C[C@@H]1CC[C@@H](NC2CCCCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H34F3NO2/c1-2-30-23(29)16-17-9-14-22(28-20-7-5-3-4-6-8-20)21(15-17)18-10-12-19(13-11-18)24(25,26)27/h10-13,17,20-22,28H,2-9,14-16H2,1H3/t17-,21+,22-/m1/s1
InChIKeyVEHCPXJGNSBBSY-VOQZNFBZSA-N
MW425.54 g/mol
LogP6.22
Rot. Bonds6

About ethyl 2-[(1R,3S,4R)-4-(cycloheptylamino)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetate

ethyl 2-[(1R,3S,4R)-4-(cycloheptylamino)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetate (PubChem CID 67129622) has the molecular formula C24H34F3NO2 and a molecular weight of 425.54 g/mol. Its IUPAC name is ethyl 2-[(1R,3S,4R)-4-(cycloheptylamino)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1R,3S,4R)-4-(cycloheptylamino)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetate
PubChem CID67129622
Molecular FormulaC24H34F3NO2
Molecular Weight425.54 g/mol
Exact Mass425.25
IUPAC Nameethyl 2-[(1R,3S,4R)-4-(cycloheptylamino)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetate
SMILESCCOC(=O)C[C@@H]1CC[C@@H](NC2CCCCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H34F3NO2/c1-2-30-23(29)16-17-9-14-22(28-20-7-5-3-4-6-8-20)21(15-17)18-10-12-19(13-11-18)24(25,26)27/h10-13,17,20-22,28H,2-9,14-16H2,1H3/t17-,21+,22-/m1/s1
InChIKeyVEHCPXJGNSBBSY-VOQZNFBZSA-N
XLogP6.22
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1R,3S,4R)-4-(cycloheptylamino)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetate?
The IUPAC name of ethyl 2-[(1R,3S,4R)-4-(cycloheptylamino)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetate (CID 67129622) is ethyl 2-[(1R,3S,4R)-4-(cycloheptylamino)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetate.
What is the SMILES notation for ethyl 2-[(1R,3S,4R)-4-(cycloheptylamino)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetate?
The canonical SMILES for ethyl 2-[(1R,3S,4R)-4-(cycloheptylamino)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetate is CCOC(=O)C[C@@H]1CC[C@@H](NC2CCCCCC2)[C@H](c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of ethyl 2-[(1R,3S,4R)-4-(cycloheptylamino)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetate?
The InChIKey is VEHCPXJGNSBBSY-VOQZNFBZSA-N. The full InChI is InChI=1S/C24H34F3NO2/c1-2-30-23(29)16-17-9-14-22(28-20-7-5-3-4-6-8-20)21(15-17)18-10-12-19(13-11-18)24(25,26)27/h10-13,17,20-22,28H,2-9,14-16H2,1H3/t17-,21+,22-/m1/s1.
What are the key properties of ethyl 2-[(1R,3S,4R)-4-(cycloheptylamino)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetate?
ethyl 2-[(1R,3S,4R)-4-(cycloheptylamino)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetate has a molecular weight of 425.54 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1R,3S,4R)-4-(cycloheptylamino)-3-[4-(trifluoromethyl)phenyl]cyclohexyl]acetate is sourced from PubChem (CID 67129622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).