(1R,2R,3R,4S)-2-N-(4-pyrrolidin-1-ylbutyl)-3-N-[4-(trifluoromethyl)phenyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

C26H32F3N3O2 — CID 67495351

IUPAC(1R,2R,3R,4S)-2-N-(4-pyrrolidin-1-ylbutyl)-3-N-[4-(trifluoromethyl)phenyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C26H32F3N3O2/c27-26(28,29)17-5-7-18(8-6-17)31-24(34)22-20-10-9-19(25(20)11-12-25)21(22)23(33)30-13-1-2-14-32-15-3-4-16-32/h5-10,19-22H,1-4,11-16H2,(H,30,33)(H,31,34)/t19-,20+,21-,22-/m1/s1
InChIKeyRJMBBNHKRMNWMC-CIAFKFPVSA-N
MW475.56 g/mol
LogP4.46
Rot. Bonds8

About (1R,2R,3R,4S)-2-N-(4-pyrrolidin-1-ylbutyl)-3-N-[4-(trifluoromethyl)phenyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide

(1R,2R,3R,4S)-2-N-(4-pyrrolidin-1-ylbutyl)-3-N-[4-(trifluoromethyl)phenyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 67495351) has the molecular formula C26H32F3N3O2 and a molecular weight of 475.56 g/mol. Its IUPAC name is (1R,2R,3R,4S)-2-N-(4-pyrrolidin-1-ylbutyl)-3-N-[4-(trifluoromethyl)phenyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1R,2R,3R,4S)-2-N-(4-pyrrolidin-1-ylbutyl)-3-N-[4-(trifluoromethyl)phenyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID67495351
Molecular FormulaC26H32F3N3O2
Molecular Weight475.56 g/mol
Exact Mass475.24
IUPAC Name(1R,2R,3R,4S)-2-N-(4-pyrrolidin-1-ylbutyl)-3-N-[4-(trifluoromethyl)phenyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESO=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C26H32F3N3O2/c27-26(28,29)17-5-7-18(8-6-17)31-24(34)22-20-10-9-19(25(20)11-12-25)21(22)23(33)30-13-1-2-14-32-15-3-4-16-32/h5-10,19-22H,1-4,11-16H2,(H,30,33)(H,31,34)/t19-,20+,21-,22-/m1/s1
InChIKeyRJMBBNHKRMNWMC-CIAFKFPVSA-N
XLogP4.46
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,2R,3R,4S)-2-N-(4-pyrrolidin-1-ylbutyl)-3-N-[4-(trifluoromethyl)phenyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4S)-2-N-(4-pyrrolidin-1-ylbutyl)-3-N-[4-(trifluoromethyl)phenyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1R,2R,3R,4S)-2-N-(4-pyrrolidin-1-ylbutyl)-3-N-[4-(trifluoromethyl)phenyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 67495351) is (1R,2R,3R,4S)-2-N-(4-pyrrolidin-1-ylbutyl)-3-N-[4-(trifluoromethyl)phenyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1R,2R,3R,4S)-2-N-(4-pyrrolidin-1-ylbutyl)-3-N-[4-(trifluoromethyl)phenyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1R,2R,3R,4S)-2-N-(4-pyrrolidin-1-ylbutyl)-3-N-[4-(trifluoromethyl)phenyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is O=C(NCCCCN1CCCC1)[C@H]1[C@H](C(=O)Nc2ccc(C(F)(F)F)cc2)[C@@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (1R,2R,3R,4S)-2-N-(4-pyrrolidin-1-ylbutyl)-3-N-[4-(trifluoromethyl)phenyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is RJMBBNHKRMNWMC-CIAFKFPVSA-N. The full InChI is InChI=1S/C26H32F3N3O2/c27-26(28,29)17-5-7-18(8-6-17)31-24(34)22-20-10-9-19(25(20)11-12-25)21(22)23(33)30-13-1-2-14-32-15-3-4-16-32/h5-10,19-22H,1-4,11-16H2,(H,30,33)(H,31,34)/t19-,20+,21-,22-/m1/s1.
What are the key properties of (1R,2R,3R,4S)-2-N-(4-pyrrolidin-1-ylbutyl)-3-N-[4-(trifluoromethyl)phenyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1R,2R,3R,4S)-2-N-(4-pyrrolidin-1-ylbutyl)-3-N-[4-(trifluoromethyl)phenyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide has a molecular weight of 475.56 g/mol, XLogP of 4.46, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4S)-2-N-(4-pyrrolidin-1-ylbutyl)-3-N-[4-(trifluoromethyl)phenyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 67495351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).