(1S,3R,4S)-3-methyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide

C16H16F3N5O — CID 67998411

IUPAC(1S,3R,4S)-3-methyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide
SMILESC[C@@H]1C[C@H](C(N)=O)C[C@@H]1c1nc(C(F)(F)F)c2cnc3[nH]ccc3n12
InChIInChI=1S/C16H16F3N5O/c1-7-4-8(13(20)25)5-9(7)15-23-12(16(17,18)19)11-6-22-14-10(24(11)15)2-3-21-14/h2-3,6-9,21H,4-5H2,1H3,(H2,20,25)/t7-,8+,9+/m1/s1
InChIKeyDFSRVFOZMIKYAF-VGMNWLOBSA-N
MW351.33 g/mol
LogP2.84
Rot. Bonds2

About (1S,3R,4S)-3-methyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide

(1S,3R,4S)-3-methyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide (PubChem CID 67998411) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is (1S,3R,4S)-3-methyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4S)-3-methyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide
PubChem CID67998411
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name(1S,3R,4S)-3-methyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide
SMILESC[C@@H]1C[C@H](C(N)=O)C[C@@H]1c1nc(C(F)(F)F)c2cnc3[nH]ccc3n12
InChIInChI=1S/C16H16F3N5O/c1-7-4-8(13(20)25)5-9(7)15-23-12(16(17,18)19)11-6-22-14-10(24(11)15)2-3-21-14/h2-3,6-9,21H,4-5H2,1H3,(H2,20,25)/t7-,8+,9+/m1/s1
InChIKeyDFSRVFOZMIKYAF-VGMNWLOBSA-N
XLogP2.84
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,3R,4S)-3-methyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-methyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide?
The IUPAC name of (1S,3R,4S)-3-methyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide (CID 67998411) is (1S,3R,4S)-3-methyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide.
What is the SMILES notation for (1S,3R,4S)-3-methyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide?
The canonical SMILES for (1S,3R,4S)-3-methyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide is C[C@@H]1C[C@H](C(N)=O)C[C@@H]1c1nc(C(F)(F)F)c2cnc3[nH]ccc3n12.
What is the InChIKey of (1S,3R,4S)-3-methyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide?
The InChIKey is DFSRVFOZMIKYAF-VGMNWLOBSA-N. The full InChI is InChI=1S/C16H16F3N5O/c1-7-4-8(13(20)25)5-9(7)15-23-12(16(17,18)19)11-6-22-14-10(24(11)15)2-3-21-14/h2-3,6-9,21H,4-5H2,1H3,(H2,20,25)/t7-,8+,9+/m1/s1.
What are the key properties of (1S,3R,4S)-3-methyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide?
(1S,3R,4S)-3-methyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide has a molecular weight of 351.33 g/mol, XLogP of 2.84, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-methyl-4-[10-(trifluoromethyl)-1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentane-1-carboxamide is sourced from PubChem (CID 67998411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).