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

C24H22F3N3O — CID 2129749

IUPAC(1S,12S)-12,15,15-trimethyl-N-[3-(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)Nc1cccc(C(F)(F)F)c1)c1nc3ccccc3nc12
InChIInChI=1S/C24H22F3N3O/c1-21(2)22(3)11-12-23(21,19-18(22)29-16-9-4-5-10-17(16)30-19)20(31)28-15-8-6-7-14(13-15)24(25,26)27/h4-10,13H,11-12H2,1-3H3,(H,28,31)/t22-,23+/m1/s1
InChIKeyKXQIQCTYFATIJT-PKTZIBPZSA-N
MW425.45 g/mol
LogP5.62
Rot. Bonds2

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

(1S,12S)-12,15,15-trimethyl-N-[3-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (PubChem CID 2129749) has the molecular formula C24H22F3N3O and a molecular weight of 425.45 g/mol. Its IUPAC name is (1S,12S)-12,15,15-trimethyl-N-[3-(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,12S)-12,15,15-trimethyl-N-[3-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide
PubChem CID2129749
Molecular FormulaC24H22F3N3O
Molecular Weight425.45 g/mol
Exact Mass425.17
IUPAC Name(1S,12S)-12,15,15-trimethyl-N-[3-(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)Nc1cccc(C(F)(F)F)c1)c1nc3ccccc3nc12
InChIInChI=1S/C24H22F3N3O/c1-21(2)22(3)11-12-23(21,19-18(22)29-16-9-4-5-10-17(16)30-19)20(31)28-15-8-6-7-14(13-15)24(25,26)27/h4-10,13H,11-12H2,1-3H3,(H,28,31)/t22-,23+/m1/s1
InChIKeyKXQIQCTYFATIJT-PKTZIBPZSA-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,12S)-12,15,15-trimethyl-N-[3-(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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Frequently Asked Questions

What is the IUPAC name of (1S,12S)-12,15,15-trimethyl-N-[3-(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,12S)-12,15,15-trimethyl-N-[3-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide (CID 2129749) is (1S,12S)-12,15,15-trimethyl-N-[3-(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,12S)-12,15,15-trimethyl-N-[3-(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,12S)-12,15,15-trimethyl-N-[3-(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)Nc1cccc(C(F)(F)F)c1)c1nc3ccccc3nc12.
What is the InChIKey of (1S,12S)-12,15,15-trimethyl-N-[3-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
The InChIKey is KXQIQCTYFATIJT-PKTZIBPZSA-N. The full InChI is InChI=1S/C24H22F3N3O/c1-21(2)22(3)11-12-23(21,19-18(22)29-16-9-4-5-10-17(16)30-19)20(31)28-15-8-6-7-14(13-15)24(25,26)27/h4-10,13H,11-12H2,1-3H3,(H,28,31)/t22-,23+/m1/s1.
What are the key properties of (1S,12S)-12,15,15-trimethyl-N-[3-(trifluoromethyl)phenyl]-3,10-diazatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaene-1-carboxamide?
(1S,12S)-12,15,15-trimethyl-N-[3-(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,12S)-12,15,15-trimethyl-N-[3-(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 2129749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).