(1R,12R,13S,17R,21S)-12-ethyl-18-propyl-7-(trifluoromethyl)-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,5,7,9-pentaene

C25H31F3N2 — CID 132584404

IUPAC(1R,12R,13S,17R,21S)-12-ethyl-18-propyl-7-(trifluoromethyl)-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,5,7,9-pentaene
SMILESCCCN1CC[C@H]2c3cc4ccc(C(F)(F)F)cc4nc3[C@H](CC)[C@H]3CCC[C@@H]1[C@@H]32
InChIInChI=1S/C25H31F3N2/c1-3-11-30-12-10-19-20-13-15-8-9-16(25(26,27)28)14-21(15)29-24(20)17(4-2)18-6-5-7-22(30)23(18)19/h8-9,13-14,17-19,22-23H,3-7,10-12H2,1-2H3/t17-,18-,19+,22-,23+/m1/s1
InChIKeyLILDBTJYRFAMFE-VCSLONGPSA-N
MW416.53 g/mol
LogP6.74
Rot. Bonds3

About (1R,12R,13S,17R,21S)-12-ethyl-18-propyl-7-(trifluoromethyl)-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,5,7,9-pentaene

(1R,12R,13S,17R,21S)-12-ethyl-18-propyl-7-(trifluoromethyl)-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,5,7,9-pentaene (PubChem CID 132584404) has the molecular formula C25H31F3N2 and a molecular weight of 416.53 g/mol. Its IUPAC name is (1R,12R,13S,17R,21S)-12-ethyl-18-propyl-7-(trifluoromethyl)-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,5,7,9-pentaene.

Molecular Properties

Compound Name(1R,12R,13S,17R,21S)-12-ethyl-18-propyl-7-(trifluoromethyl)-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,5,7,9-pentaene
PubChem CID132584404
Molecular FormulaC25H31F3N2
Molecular Weight416.53 g/mol
Exact Mass416.24
IUPAC Name(1R,12R,13S,17R,21S)-12-ethyl-18-propyl-7-(trifluoromethyl)-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,5,7,9-pentaene
SMILESCCCN1CC[C@H]2c3cc4ccc(C(F)(F)F)cc4nc3[C@H](CC)[C@H]3CCC[C@@H]1[C@@H]32
InChIInChI=1S/C25H31F3N2/c1-3-11-30-12-10-19-20-13-15-8-9-16(25(26,27)28)14-21(15)29-24(20)17(4-2)18-6-5-7-22(30)23(18)19/h8-9,13-14,17-19,22-23H,3-7,10-12H2,1-2H3/t17-,18-,19+,22-,23+/m1/s1
InChIKeyLILDBTJYRFAMFE-VCSLONGPSA-N
XLogP6.74
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.53
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1R,12R,13S,17R,21S)-12-ethyl-18-propyl-7-(trifluoromethyl)-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,5,7,9-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,12R,13S,17R,21S)-12-ethyl-18-propyl-7-(trifluoromethyl)-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,5,7,9-pentaene?
The IUPAC name of (1R,12R,13S,17R,21S)-12-ethyl-18-propyl-7-(trifluoromethyl)-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,5,7,9-pentaene (CID 132584404) is (1R,12R,13S,17R,21S)-12-ethyl-18-propyl-7-(trifluoromethyl)-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,5,7,9-pentaene.
What is the SMILES notation for (1R,12R,13S,17R,21S)-12-ethyl-18-propyl-7-(trifluoromethyl)-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,5,7,9-pentaene?
The canonical SMILES for (1R,12R,13S,17R,21S)-12-ethyl-18-propyl-7-(trifluoromethyl)-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,5,7,9-pentaene is CCCN1CC[C@H]2c3cc4ccc(C(F)(F)F)cc4nc3[C@H](CC)[C@H]3CCC[C@@H]1[C@@H]32.
What is the InChIKey of (1R,12R,13S,17R,21S)-12-ethyl-18-propyl-7-(trifluoromethyl)-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,5,7,9-pentaene?
The InChIKey is LILDBTJYRFAMFE-VCSLONGPSA-N. The full InChI is InChI=1S/C25H31F3N2/c1-3-11-30-12-10-19-20-13-15-8-9-16(25(26,27)28)14-21(15)29-24(20)17(4-2)18-6-5-7-22(30)23(18)19/h8-9,13-14,17-19,22-23H,3-7,10-12H2,1-2H3/t17-,18-,19+,22-,23+/m1/s1.
What are the key properties of (1R,12R,13S,17R,21S)-12-ethyl-18-propyl-7-(trifluoromethyl)-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,5,7,9-pentaene?
(1R,12R,13S,17R,21S)-12-ethyl-18-propyl-7-(trifluoromethyl)-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,5,7,9-pentaene has a molecular weight of 416.53 g/mol, XLogP of 6.74, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12R,13S,17R,21S)-12-ethyl-18-propyl-7-(trifluoromethyl)-10,18-diazapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2(11),3,5,7,9-pentaene is sourced from PubChem (CID 132584404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).