6-oxo-N-[(3R)-piperidin-3-yl]-7-[3-[2-(trifluoromethyl)phenyl]phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C27H22F3N5O2S — CID 130475480

IUPAC6-oxo-N-[(3R)-piperidin-3-yl]-7-[3-[2-(trifluoromethyl)phenyl]phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESO=C(N[C@@H]1CCCNC1)c1sc2nccc3c2c1NC(=O)N3c1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C27H22F3N5O2S/c28-27(29,30)19-9-2-1-8-18(19)15-5-3-7-17(13-15)35-20-10-12-32-25-21(20)22(34-26(35)37)23(38-25)24(36)33-16-6-4-11-31-14-16/h1-3,5,7-10,12-13,16,31H,4,6,11,14H2,(H,33,36)(H,34,37)/t16-/m1/s1
InChIKeyXYUBSWRKFCSSKL-MRXNPFEDSA-N
MW537.57 g/mol
LogP6.15
Rot. Bonds4

About 6-oxo-N-[(3R)-piperidin-3-yl]-7-[3-[2-(trifluoromethyl)phenyl]phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

6-oxo-N-[(3R)-piperidin-3-yl]-7-[3-[2-(trifluoromethyl)phenyl]phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 130475480) has the molecular formula C27H22F3N5O2S and a molecular weight of 537.57 g/mol. Its IUPAC name is 6-oxo-N-[(3R)-piperidin-3-yl]-7-[3-[2-(trifluoromethyl)phenyl]phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

Compound Name6-oxo-N-[(3R)-piperidin-3-yl]-7-[3-[2-(trifluoromethyl)phenyl]phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
PubChem CID130475480
Molecular FormulaC27H22F3N5O2S
Molecular Weight537.57 g/mol
Exact Mass537.14
IUPAC Name6-oxo-N-[(3R)-piperidin-3-yl]-7-[3-[2-(trifluoromethyl)phenyl]phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
SMILESO=C(N[C@@H]1CCCNC1)c1sc2nccc3c2c1NC(=O)N3c1cccc(-c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C27H22F3N5O2S/c28-27(29,30)19-9-2-1-8-18(19)15-5-3-7-17(13-15)35-20-10-12-32-25-21(20)22(34-26(35)37)23(38-25)24(36)33-16-6-4-11-31-14-16/h1-3,5,7-10,12-13,16,31H,4,6,11,14H2,(H,33,36)(H,34,37)/t16-/m1/s1
InChIKeyXYUBSWRKFCSSKL-MRXNPFEDSA-N
XLogP6.15
TPSA86.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.57
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-oxo-N-[(3R)-piperidin-3-yl]-7-[3-[2-(trifluoromethyl)phenyl]phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-[3-(2-methylphenyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475024
6-oxo-N-[(3R)-piperidin-3-yl]-7-(3-pyridin-3-ylphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220346
7-[4-methoxy-3-(trifluoromethyl)phenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475437
7-(3-acetylphenyl)-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130474977
6-oxo-N-[(3R)-piperidin-3-yl]-7-(3-propan-2-yloxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129219907
6-oxo-7-(2-phenyl-4-pyridinyl)-N-pyrrolidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130474991
7-[2-methyl-4-[2-(trifluoromethyl)phenoxy]phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475312
7-(3-chloro-4-methylphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220071
7-[4-(dimethylamino)phenyl]-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129220090
7-(3-methyl-4-phenoxyphenyl)-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475105
7-(2,6-difluoro-4-phenoxyphenyl)-6-oxo-N-[(3R)-piperidin-3-yl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 129219953
7-[4-(2,6-difluorophenoxy)-2-methylphenyl]-6-oxo-N-piperidin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
CID 130475098

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[(3R)-piperidin-3-yl]-7-[3-[2-(trifluoromethyl)phenyl]phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The IUPAC name of 6-oxo-N-[(3R)-piperidin-3-yl]-7-[3-[2-(trifluoromethyl)phenyl]phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 130475480) is 6-oxo-N-[(3R)-piperidin-3-yl]-7-[3-[2-(trifluoromethyl)phenyl]phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.
What is the SMILES notation for 6-oxo-N-[(3R)-piperidin-3-yl]-7-[3-[2-(trifluoromethyl)phenyl]phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The canonical SMILES for 6-oxo-N-[(3R)-piperidin-3-yl]-7-[3-[2-(trifluoromethyl)phenyl]phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is O=C(N[C@@H]1CCCNC1)c1sc2nccc3c2c1NC(=O)N3c1cccc(-c2ccccc2C(F)(F)F)c1.
What is the InChIKey of 6-oxo-N-[(3R)-piperidin-3-yl]-7-[3-[2-(trifluoromethyl)phenyl]phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
The InChIKey is XYUBSWRKFCSSKL-MRXNPFEDSA-N. The full InChI is InChI=1S/C27H22F3N5O2S/c28-27(29,30)19-9-2-1-8-18(19)15-5-3-7-17(13-15)35-20-10-12-32-25-21(20)22(34-26(35)37)23(38-25)24(36)33-16-6-4-11-31-14-16/h1-3,5,7-10,12-13,16,31H,4,6,11,14H2,(H,33,36)(H,34,37)/t16-/m1/s1.
What are the key properties of 6-oxo-N-[(3R)-piperidin-3-yl]-7-[3-[2-(trifluoromethyl)phenyl]phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?
6-oxo-N-[(3R)-piperidin-3-yl]-7-[3-[2-(trifluoromethyl)phenyl]phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 537.57 g/mol, XLogP of 6.15, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-N-[(3R)-piperidin-3-yl]-7-[3-[2-(trifluoromethyl)phenyl]phenyl]-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 130475480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).