11-[(1S)-3,3-difluorocyclopentyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

C16H16F5N5O — CID 170661524

IUPAC11-[(1S)-3,3-difluorocyclopentyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCC1(C(F)(F)F)CN(C(N)=O)c2cnc3cc([C@H]4CCC(F)(F)C4)nn3c21
InChIInChI=1S/C16H16F5N5O/c1-14(16(19,20)21)7-25(13(22)27)10-6-23-11-4-9(24-26(11)12(10)14)8-2-3-15(17,18)5-8/h4,6,8H,2-3,5,7H2,1H3,(H2,22,27)/t8-,14?/m0/s1
InChIKeyOBZPXMNZLWGKRS-BVVIDWAXSA-N
MW389.33 g/mol
LogP3.35
Rot. Bonds1

About 11-[(1S)-3,3-difluorocyclopentyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide

11-[(1S)-3,3-difluorocyclopentyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (PubChem CID 170661524) has the molecular formula C16H16F5N5O and a molecular weight of 389.33 g/mol. Its IUPAC name is 11-[(1S)-3,3-difluorocyclopentyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.

Molecular Properties

Compound Name11-[(1S)-3,3-difluorocyclopentyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
PubChem CID170661524
Molecular FormulaC16H16F5N5O
Molecular Weight389.33 g/mol
Exact Mass389.13
IUPAC Name11-[(1S)-3,3-difluorocyclopentyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide
SMILESCC1(C(F)(F)F)CN(C(N)=O)c2cnc3cc([C@H]4CCC(F)(F)C4)nn3c21
InChIInChI=1S/C16H16F5N5O/c1-14(16(19,20)21)7-25(13(22)27)10-6-23-11-4-9(24-26(11)12(10)14)8-2-3-15(17,18)5-8/h4,6,8H,2-3,5,7H2,1H3,(H2,22,27)/t8-,14?/m0/s1
InChIKeyOBZPXMNZLWGKRS-BVVIDWAXSA-N
XLogP3.35
TPSA76.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.33
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 11-[(1S)-3,3-difluorocyclopentyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The IUPAC name of 11-[(1S)-3,3-difluorocyclopentyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide (CID 170661524) is 11-[(1S)-3,3-difluorocyclopentyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide.
What is the SMILES notation for 11-[(1S)-3,3-difluorocyclopentyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The canonical SMILES for 11-[(1S)-3,3-difluorocyclopentyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is CC1(C(F)(F)F)CN(C(N)=O)c2cnc3cc([C@H]4CCC(F)(F)C4)nn3c21.
What is the InChIKey of 11-[(1S)-3,3-difluorocyclopentyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
The InChIKey is OBZPXMNZLWGKRS-BVVIDWAXSA-N. The full InChI is InChI=1S/C16H16F5N5O/c1-14(16(19,20)21)7-25(13(22)27)10-6-23-11-4-9(24-26(11)12(10)14)8-2-3-15(17,18)5-8/h4,6,8H,2-3,5,7H2,1H3,(H2,22,27)/t8-,14?/m0/s1.
What are the key properties of 11-[(1S)-3,3-difluorocyclopentyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide?
11-[(1S)-3,3-difluorocyclopentyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide has a molecular weight of 389.33 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[(1S)-3,3-difluorocyclopentyl]-3-methyl-3-(trifluoromethyl)-1,5,8,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-5-carboxamide is sourced from PubChem (CID 170661524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).