cis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid

C27H34F3NO3 — CID 73293064

IUPACcis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid
SMILESCC1CCC(Oc2ccc3ccc([C@H](C)N[C@H]4C[C@H](C(=O)O)C4(C)C)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C27H34F3NO3/c1-15-5-10-19(11-6-15)34-22-12-9-17-7-8-18(13-20(17)24(22)27(28,29)30)16(2)31-23-14-21(25(32)33)26(23,3)4/h7-9,12-13,15-16,19,21,23,31H,5-6,10-11,14H2,1-4H3,(H,32,33)/t15?,16-,19?,21+,23-/m0/s1
InChIKeyVQTMQPNUZBKQLR-YGNMDXDNSA-N
MW477.57 g/mol
LogP6.97
Rot. Bonds6

About cis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid

cis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 73293064) has the molecular formula C27H34F3NO3 and a molecular weight of 477.57 g/mol. Its IUPAC name is cis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid
PubChem CID73293064
Molecular FormulaC27H34F3NO3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Namecis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid
SMILESCC1CCC(Oc2ccc3ccc([C@H](C)N[C@H]4C[C@H](C(=O)O)C4(C)C)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C27H34F3NO3/c1-15-5-10-19(11-6-15)34-22-12-9-17-7-8-18(13-20(17)24(22)27(28,29)30)16(2)31-23-14-21(25(32)33)26(23,3)4/h7-9,12-13,15-16,19,21,23,31H,5-6,10-11,14H2,1-4H3,(H,32,33)/t15?,16-,19?,21+,23-/m0/s1
InChIKeyVQTMQPNUZBKQLR-YGNMDXDNSA-N
XLogP6.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.57
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze cis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of cis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid (CID 73293064) is cis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid is CC1CCC(Oc2ccc3ccc([C@H](C)N[C@H]4C[C@H](C(=O)O)C4(C)C)cc3c2C(F)(F)F)CC1.
What is the InChIKey of cis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is VQTMQPNUZBKQLR-YGNMDXDNSA-N. The full InChI is InChI=1S/C27H34F3NO3/c1-15-5-10-19(11-6-15)34-22-12-9-17-7-8-18(13-20(17)24(22)27(28,29)30)16(2)31-23-14-21(25(32)33)26(23,3)4/h7-9,12-13,15-16,19,21,23,31H,5-6,10-11,14H2,1-4H3,(H,32,33)/t15?,16-,19?,21+,23-/m0/s1.
What are the key properties of cis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid?
cis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 477.57 g/mol, XLogP of 6.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3S)-2,2-dimethyl-3-[[(1S)-1-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 73293064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).