(1S,2R,3S,4R)-2-methyl-3-[[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C18H22F3NO3 — CID 167829458

IUPAC(1S,2R,3S,4R)-2-methyl-3-[[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)NC[C@@H]1CC=CC[C@H]1C(F)(F)F
InChIInChI=1S/C18H22F3NO3/c1-17(16(24)25)12-7-6-10(8-12)14(17)15(23)22-9-11-4-2-3-5-13(11)18(19,20)21/h2-3,6-7,10-14H,4-5,8-9H2,1H3,(H,22,23)(H,24,25)/t10-,11-,12+,13+,14+,17+/m0/s1
InChIKeyRJFHMTCKCIFPHN-PUNSREOUSA-N
MW357.37 g/mol
LogP3.16
Rot. Bonds4

About (1S,2R,3S,4R)-2-methyl-3-[[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1S,2R,3S,4R)-2-methyl-3-[[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 167829458) has the molecular formula C18H22F3NO3 and a molecular weight of 357.37 g/mol. Its IUPAC name is (1S,2R,3S,4R)-2-methyl-3-[[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2R,3S,4R)-2-methyl-3-[[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID167829458
Molecular FormulaC18H22F3NO3
Molecular Weight357.37 g/mol
Exact Mass357.16
IUPAC Name(1S,2R,3S,4R)-2-methyl-3-[[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESC[C@@]1(C(=O)O)[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)NC[C@@H]1CC=CC[C@H]1C(F)(F)F
InChIInChI=1S/C18H22F3NO3/c1-17(16(24)25)12-7-6-10(8-12)14(17)15(23)22-9-11-4-2-3-5-13(11)18(19,20)21/h2-3,6-7,10-14H,4-5,8-9H2,1H3,(H,22,23)(H,24,25)/t10-,11-,12+,13+,14+,17+/m0/s1
InChIKeyRJFHMTCKCIFPHN-PUNSREOUSA-N
XLogP3.16
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.37
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,3S,4R)-2-methyl-3-[[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3S,4R)-2-methyl-3-[[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1S,2R,3S,4R)-2-methyl-3-[[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 167829458) is (1S,2R,3S,4R)-2-methyl-3-[[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1S,2R,3S,4R)-2-methyl-3-[[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1S,2R,3S,4R)-2-methyl-3-[[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is C[C@@]1(C(=O)O)[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)NC[C@@H]1CC=CC[C@H]1C(F)(F)F.
What is the InChIKey of (1S,2R,3S,4R)-2-methyl-3-[[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is RJFHMTCKCIFPHN-PUNSREOUSA-N. The full InChI is InChI=1S/C18H22F3NO3/c1-17(16(24)25)12-7-6-10(8-12)14(17)15(23)22-9-11-4-2-3-5-13(11)18(19,20)21/h2-3,6-7,10-14H,4-5,8-9H2,1H3,(H,22,23)(H,24,25)/t10-,11-,12+,13+,14+,17+/m0/s1.
What are the key properties of (1S,2R,3S,4R)-2-methyl-3-[[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1S,2R,3S,4R)-2-methyl-3-[[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 357.37 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3S,4R)-2-methyl-3-[[(1R,6R)-6-(trifluoromethyl)cyclohex-3-en-1-yl]methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 167829458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).