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

C26H32F3N3O2 — CID 91268669

IUPAC(1S,2R,3R,4R)-3-N-(4-pyrrolidin-1-ylbutyl)-2-[(2,3,5-trifluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESNC(=O)[C@@]1(Cc2cc(F)cc(F)c2F)[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C26H32F3N3O2/c27-17-13-16(22(29)19(28)14-17)15-26(24(30)34)20-6-5-18(25(20)7-8-25)21(26)23(33)31-9-1-2-10-32-11-3-4-12-32/h5-6,13-14,18,20-21H,1-4,7-12,15H2,(H2,30,34)(H,31,33)/t18-,20+,21+,26-/m1/s1
InChIKeyMBCROSCPWJZPAS-DROMZSTPSA-N
MW475.56 g/mol
LogP3.32
Rot. Bonds9

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

(1S,2R,3R,4R)-3-N-(4-pyrrolidin-1-ylbutyl)-2-[(2,3,5-trifluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (PubChem CID 91268669) has the molecular formula C26H32F3N3O2 and a molecular weight of 475.56 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-N-(4-pyrrolidin-1-ylbutyl)-2-[(2,3,5-trifluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-N-(4-pyrrolidin-1-ylbutyl)-2-[(2,3,5-trifluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
PubChem CID91268669
Molecular FormulaC26H32F3N3O2
Molecular Weight475.56 g/mol
Exact Mass475.24
IUPAC Name(1S,2R,3R,4R)-3-N-(4-pyrrolidin-1-ylbutyl)-2-[(2,3,5-trifluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide
SMILESNC(=O)[C@@]1(Cc2cc(F)cc(F)c2F)[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@H]1C21CC1
InChIInChI=1S/C26H32F3N3O2/c27-17-13-16(22(29)19(28)14-17)15-26(24(30)34)20-6-5-18(25(20)7-8-25)21(26)23(33)31-9-1-2-10-32-11-3-4-12-32/h5-6,13-14,18,20-21H,1-4,7-12,15H2,(H2,30,34)(H,31,33)/t18-,20+,21+,26-/m1/s1
InChIKeyMBCROSCPWJZPAS-DROMZSTPSA-N
XLogP3.32
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4R)-3-N-(4-pyrrolidin-1-ylbutyl)-2-[(2,3,5-trifluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The IUPAC name of (1S,2R,3R,4R)-3-N-(4-pyrrolidin-1-ylbutyl)-2-[(2,3,5-trifluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide (CID 91268669) is (1S,2R,3R,4R)-3-N-(4-pyrrolidin-1-ylbutyl)-2-[(2,3,5-trifluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide.
What is the SMILES notation for (1S,2R,3R,4R)-3-N-(4-pyrrolidin-1-ylbutyl)-2-[(2,3,5-trifluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The canonical SMILES for (1S,2R,3R,4R)-3-N-(4-pyrrolidin-1-ylbutyl)-2-[(2,3,5-trifluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is NC(=O)[C@@]1(Cc2cc(F)cc(F)c2F)[C@H](C(=O)NCCCCN2CCCC2)[C@H]2C=C[C@H]1C21CC1.
What is the InChIKey of (1S,2R,3R,4R)-3-N-(4-pyrrolidin-1-ylbutyl)-2-[(2,3,5-trifluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
The InChIKey is MBCROSCPWJZPAS-DROMZSTPSA-N. The full InChI is InChI=1S/C26H32F3N3O2/c27-17-13-16(22(29)19(28)14-17)15-26(24(30)34)20-6-5-18(25(20)7-8-25)21(26)23(33)31-9-1-2-10-32-11-3-4-12-32/h5-6,13-14,18,20-21H,1-4,7-12,15H2,(H2,30,34)(H,31,33)/t18-,20+,21+,26-/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-N-(4-pyrrolidin-1-ylbutyl)-2-[(2,3,5-trifluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide?
(1S,2R,3R,4R)-3-N-(4-pyrrolidin-1-ylbutyl)-2-[(2,3,5-trifluorophenyl)methyl]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 3.32, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-N-(4-pyrrolidin-1-ylbutyl)-2-[(2,3,5-trifluorophenyl)methyl]spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2,3-dicarboxamide is sourced from PubChem (CID 91268669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).