N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(2-fluorophenyl)-N-methyl-12-oxo-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide

C34H29F7N4O3 — CID 142095969

IUPACN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(2-fluorophenyl)-N-methyl-12-oxo-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccccc2F)c2cccc3c2n(c1=O)CCN3C(=O)CN1CCCC1
InChIInChI=1S/C34H29F7N4O3/c1-42(18-20-15-21(33(36,37)38)17-22(16-20)34(39,40)41)31(47)29-28(23-7-2-3-9-25(23)35)24-8-6-10-26-30(24)45(32(29)48)14-13-44(26)27(46)19-43-11-4-5-12-43/h2-3,6-10,15-17H,4-5,11-14,18-19H2,1H3
InChIKeyZAWDYPJWDDBPOM-UHFFFAOYSA-N
MW674.62 g/mol
LogP6.56
Rot. Bonds6

About N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(2-fluorophenyl)-N-methyl-12-oxo-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(2-fluorophenyl)-N-methyl-12-oxo-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide (PubChem CID 142095969) has the molecular formula C34H29F7N4O3 and a molecular weight of 674.62 g/mol. Its IUPAC name is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(2-fluorophenyl)-N-methyl-12-oxo-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide.

Molecular Properties

Compound NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(2-fluorophenyl)-N-methyl-12-oxo-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
PubChem CID142095969
Molecular FormulaC34H29F7N4O3
Molecular Weight674.62 g/mol
Exact Mass674.21
IUPAC NameN-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(2-fluorophenyl)-N-methyl-12-oxo-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
SMILESCN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccccc2F)c2cccc3c2n(c1=O)CCN3C(=O)CN1CCCC1
InChIInChI=1S/C34H29F7N4O3/c1-42(18-20-15-21(33(36,37)38)17-22(16-20)34(39,40)41)31(47)29-28(23-7-2-3-9-25(23)35)24-8-6-10-26-30(24)45(32(29)48)14-13-44(26)27(46)19-43-11-4-5-12-43/h2-3,6-10,15-17H,4-5,11-14,18-19H2,1H3
InChIKeyZAWDYPJWDDBPOM-UHFFFAOYSA-N
XLogP6.56
TPSA65.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.62
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(2-fluorophenyl)-N-methyl-12-oxo-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide with MolForge

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Related Compounds

N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-4-naphthalen-1-yl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 139821907
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2,4-dichlorophenyl)-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 139821901
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-10-naphthalen-1-yl-12-oxo-4-thia-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
CID 139827766
4-(3-aminophenyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-N-methyl-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide
CID 139821897
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(4-formylphenyl)-N-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
CID 139827761
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-[3-(2-methoxyethoxy)phenyl]-N-methyl-12-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide
CID 139827765
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CID 86909479
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-N,2,6-trimethyl-1-oxo-7,8-dihydro-5H-2,6-naphthyridine-3-carboxamide
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N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(2-chlorophenyl)-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 54299681

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(2-fluorophenyl)-N-methyl-12-oxo-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
The IUPAC name of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(2-fluorophenyl)-N-methyl-12-oxo-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide (CID 142095969) is N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(2-fluorophenyl)-N-methyl-12-oxo-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide.
What is the SMILES notation for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(2-fluorophenyl)-N-methyl-12-oxo-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
The canonical SMILES for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(2-fluorophenyl)-N-methyl-12-oxo-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide is CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1c(-c2ccccc2F)c2cccc3c2n(c1=O)CCN3C(=O)CN1CCCC1.
What is the InChIKey of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(2-fluorophenyl)-N-methyl-12-oxo-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
The InChIKey is ZAWDYPJWDDBPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F7N4O3/c1-42(18-20-15-21(33(36,37)38)17-22(16-20)34(39,40)41)31(47)29-28(23-7-2-3-9-25(23)35)24-8-6-10-26-30(24)45(32(29)48)14-13-44(26)27(46)19-43-11-4-5-12-43/h2-3,6-10,15-17H,4-5,11-14,18-19H2,1H3.
What are the key properties of N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(2-fluorophenyl)-N-methyl-12-oxo-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide?
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(2-fluorophenyl)-N-methyl-12-oxo-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide has a molecular weight of 674.62 g/mol, XLogP of 6.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-10-(2-fluorophenyl)-N-methyl-12-oxo-4-(2-pyrrolidin-1-ylacetyl)-1,4-diazatricyclo[7.3.1.05,13]trideca-5,7,9(13),10-tetraene-11-carboxamide is sourced from PubChem (CID 142095969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).