7-chloro-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethoxy)spiro[2H-indol-1-ium-3,4'-piperidine]-1-carboxamide

C29H27Cl3F3N4O2+ — CID 118195630

IUPAC7-chloro-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethoxy)spiro[2H-indol-1-ium-3,4'-piperidine]-1-carboxamide
SMILESO=C(NCc1ccnc(Cl)c1)[N+]1(C/C=C/c2ccc(Cl)cc2)CC2(CCNCC2)c2c(OC(F)(F)F)ccc(Cl)c21
InChIInChI=1S/C29H26Cl3F3N4O2/c30-21-5-3-19(4-6-21)2-1-15-39(27(40)38-17-20-9-12-37-24(32)16-20)18-28(10-13-36-14-11-28)25-23(41-29(33,34)35)8-7-22(31)26(25)39/h1-9,12,16,36H,10-11,13-15,17-18H2/p+1/b2-1+
InChIKeyVJLCGGDRMDMQOA-OWOJBTEDSA-O
MW626.91 g/mol
LogP7.51
Rot. Bonds6

About 7-chloro-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethoxy)spiro[2H-indol-1-ium-3,4'-piperidine]-1-carboxamide

7-chloro-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethoxy)spiro[2H-indol-1-ium-3,4'-piperidine]-1-carboxamide (PubChem CID 118195630) has the molecular formula C29H27Cl3F3N4O2+ and a molecular weight of 626.91 g/mol. Its IUPAC name is 7-chloro-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethoxy)spiro[2H-indol-1-ium-3,4'-piperidine]-1-carboxamide.

Molecular Properties

Compound Name7-chloro-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethoxy)spiro[2H-indol-1-ium-3,4'-piperidine]-1-carboxamide
PubChem CID118195630
Molecular FormulaC29H27Cl3F3N4O2+
Molecular Weight626.91 g/mol
Exact Mass625.11
IUPAC Name7-chloro-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethoxy)spiro[2H-indol-1-ium-3,4'-piperidine]-1-carboxamide
SMILESO=C(NCc1ccnc(Cl)c1)[N+]1(C/C=C/c2ccc(Cl)cc2)CC2(CCNCC2)c2c(OC(F)(F)F)ccc(Cl)c21
InChIInChI=1S/C29H26Cl3F3N4O2/c30-21-5-3-19(4-6-21)2-1-15-39(27(40)38-17-20-9-12-37-24(32)16-20)18-28(10-13-36-14-11-28)25-23(41-29(33,34)35)8-7-22(31)26(25)39/h1-9,12,16,36H,10-11,13-15,17-18H2/p+1/b2-1+
InChIKeyVJLCGGDRMDMQOA-OWOJBTEDSA-O
XLogP7.51
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.91
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethoxy)spiro[2H-indol-1-ium-3,4'-piperidine]-1-carboxamide?
The IUPAC name of 7-chloro-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethoxy)spiro[2H-indol-1-ium-3,4'-piperidine]-1-carboxamide (CID 118195630) is 7-chloro-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethoxy)spiro[2H-indol-1-ium-3,4'-piperidine]-1-carboxamide.
What is the SMILES notation for 7-chloro-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethoxy)spiro[2H-indol-1-ium-3,4'-piperidine]-1-carboxamide?
The canonical SMILES for 7-chloro-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethoxy)spiro[2H-indol-1-ium-3,4'-piperidine]-1-carboxamide is O=C(NCc1ccnc(Cl)c1)[N+]1(C/C=C/c2ccc(Cl)cc2)CC2(CCNCC2)c2c(OC(F)(F)F)ccc(Cl)c21.
What is the InChIKey of 7-chloro-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethoxy)spiro[2H-indol-1-ium-3,4'-piperidine]-1-carboxamide?
The InChIKey is VJLCGGDRMDMQOA-OWOJBTEDSA-O. The full InChI is InChI=1S/C29H26Cl3F3N4O2/c30-21-5-3-19(4-6-21)2-1-15-39(27(40)38-17-20-9-12-37-24(32)16-20)18-28(10-13-36-14-11-28)25-23(41-29(33,34)35)8-7-22(31)26(25)39/h1-9,12,16,36H,10-11,13-15,17-18H2/p+1/b2-1+.
What are the key properties of 7-chloro-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethoxy)spiro[2H-indol-1-ium-3,4'-piperidine]-1-carboxamide?
7-chloro-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethoxy)spiro[2H-indol-1-ium-3,4'-piperidine]-1-carboxamide has a molecular weight of 626.91 g/mol, XLogP of 7.51, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-N-[(2-chloro-4-pyridinyl)methyl]-4-(trifluoromethoxy)spiro[2H-indol-1-ium-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 118195630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).