(1S,12R)-12,15,15-trimethyl-N-[2-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

C24H22F3N3O — CID 6576834

IUPAC(1S,12R)-12,15,15-trimethyl-N-[2-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1ccccc1C(F)(F)F)c1nc3ccccc3nc12
InChIInChI=1S/C24H22F3N3O/c1-21(2)22(3)12-13-23(21,19-18(22)28-16-10-6-7-11-17(16)29-19)20(31)30-15-9-5-4-8-14(15)24(25,26)27/h4-11H,12-13H2,1-3H3,(H,30,31)/t22-,23-/m0/s1
InChIKeyKOVQRPKIMYZUMM-GOTSBHOMSA-N
MW425.45 g/mol
LogP5.62
Rot. Bonds2

About (1S,12R)-12,15,15-trimethyl-N-[2-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide

(1S,12R)-12,15,15-trimethyl-N-[2-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (PubChem CID 6576834) has the molecular formula C24H22F3N3O and a molecular weight of 425.45 g/mol. Its IUPAC name is (1S,12R)-12,15,15-trimethyl-N-[2-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.

Molecular Properties

Compound Name(1S,12R)-12,15,15-trimethyl-N-[2-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
PubChem CID6576834
Molecular FormulaC24H22F3N3O
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name(1S,12R)-12,15,15-trimethyl-N-[2-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1ccccc1C(F)(F)F)c1nc3ccccc3nc12
InChIInChI=1S/C24H22F3N3O/c1-21(2)22(3)12-13-23(21,19-18(22)28-16-10-6-7-11-17(16)29-19)20(31)30-15-9-5-4-8-14(15)24(25,26)27/h4-11H,12-13H2,1-3H3,(H,30,31)/t22-,23-/m0/s1
InChIKeyKOVQRPKIMYZUMM-GOTSBHOMSA-N
XLogP5.62
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.45
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1S,12R)-12,15,15-trimethyl-N-[2-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide with MolForge

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Related Compounds

6,7-dichloro-12,15,15-trimethyl-N-[2-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 5190666
12,15,15-trimethyl-N-(5-methyl-1,2-oxazol-3-yl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 4728763
N-(2-bromo-5-nitrophenyl)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 4728737
(1R,12R)-12,15,15-trimethyl-N-(2-phenylethyl)-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 2214665
N-(2-bromophenyl)-12,15,15-trimethyl-6-nitro-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4(9),5,7,10-pentaene-1-carboxamide
CID 5181091
N-(2-chlorophenyl)-4,5-dicyano-8,11,11-trimethyl-3,6-diazatricyclo[6.2.1.02,7]undeca-2,4,6-triene-1-carboxamide
CID 18827314
N-(1,3-benzothiazol-2-yl)-6,7-dichloro-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
CID 5197294
(1R,4R)-7,7-dimethyl-2,3-dioxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 7335430
(1S,4R)-7,7-dimethyl-2,3-dioxo-N-[2-(trifluoromethyl)phenyl]bicyclo[2.2.1]heptane-1-carboxamide
CID 23376338
1-amino-N-[2-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 81167254
3-methyl-N-[2-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 63132643
(4-methylpiperazin-4-ium-1-yl)-[(1R,12R)-12,15,15-trimethyl-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-1-yl]methanone
CID 7454896

Frequently Asked Questions

What is the IUPAC name of (1S,12R)-12,15,15-trimethyl-N-[2-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The IUPAC name of (1S,12R)-12,15,15-trimethyl-N-[2-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (CID 6576834) is (1S,12R)-12,15,15-trimethyl-N-[2-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide.
What is the SMILES notation for (1S,12R)-12,15,15-trimethyl-N-[2-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The canonical SMILES for (1S,12R)-12,15,15-trimethyl-N-[2-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is CC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1ccccc1C(F)(F)F)c1nc3ccccc3nc12.
What is the InChIKey of (1S,12R)-12,15,15-trimethyl-N-[2-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The InChIKey is KOVQRPKIMYZUMM-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H22F3N3O/c1-21(2)22(3)12-13-23(21,19-18(22)28-16-10-6-7-11-17(16)29-19)20(31)30-15-9-5-4-8-14(15)24(25,26)27/h4-11H,12-13H2,1-3H3,(H,30,31)/t22-,23-/m0/s1.
What are the key properties of (1S,12R)-12,15,15-trimethyl-N-[2-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
(1S,12R)-12,15,15-trimethyl-N-[2-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide has a molecular weight of 425.45 g/mol, XLogP of 5.62, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12R)-12,15,15-trimethyl-N-[2-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide is sourced from PubChem (CID 6576834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).