3-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2-(trifluoromethyl)benzamide

C28H26F3N7O3 — CID 164854697

IUPAC3-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2-(trifluoromethyl)benzamide
SMILESCCOc1cc(-c2ccc(N3CC[C@@H](c4cccc(C(N)=O)c4C(F)(F)F)[C@@H](O)C3)nc2)c2c3cn[nH]c3nn2c1
InChIInChI=1S/C28H26F3N7O3/c1-2-41-16-10-20(25-21-12-34-35-27(21)36-38(25)13-16)15-6-7-23(33-11-15)37-9-8-17(22(39)14-37)18-4-3-5-19(26(32)40)24(18)28(29,30)31/h3-7,10-13,17,22,39H,2,8-9,14H2,1H3,(H2,32,40)(H,35,36)/t17-,22-/m0/s1
InChIKeyVWUSDPVUIIXVSG-JTSKRJEESA-N
MW565.56 g/mol
LogP4.14
Rot. Bonds6

About 3-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2-(trifluoromethyl)benzamide

3-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2-(trifluoromethyl)benzamide (PubChem CID 164854697) has the molecular formula C28H26F3N7O3 and a molecular weight of 565.56 g/mol. Its IUPAC name is 3-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name3-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2-(trifluoromethyl)benzamide
PubChem CID164854697
Molecular FormulaC28H26F3N7O3
Molecular Weight565.56 g/mol
Exact Mass565.20
IUPAC Name3-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2-(trifluoromethyl)benzamide
SMILESCCOc1cc(-c2ccc(N3CC[C@@H](c4cccc(C(N)=O)c4C(F)(F)F)[C@@H](O)C3)nc2)c2c3cn[nH]c3nn2c1
InChIInChI=1S/C28H26F3N7O3/c1-2-41-16-10-20(25-21-12-34-35-27(21)36-38(25)13-16)15-6-7-23(33-11-15)37-9-8-17(22(39)14-37)18-4-3-5-19(26(32)40)24(18)28(29,30)31/h3-7,10-13,17,22,39H,2,8-9,14H2,1H3,(H2,32,40)(H,35,36)/t17-,22-/m0/s1
InChIKeyVWUSDPVUIIXVSG-JTSKRJEESA-N
XLogP4.14
TPSA134.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.56
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2-(trifluoromethyl)benzamide with MolForge

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Related Compounds

2-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-3-hydroxypiperidin-4-yl]-5-fluorobenzamide
CID 164854706
2-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-3-hydroxypiperidin-4-yl]-6-fluorobenzamide
CID 164854662
N-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2,6-difluorobenzamide
CID 171593161
(3R)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]pyrrolidin-3-amine
CID 170450847
tert-butyl N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]carbamate
CID 164854667
10-ethoxy-12-[6-(4-methylpiperidin-1-yl)-3-pyridinyl]-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene
CID 175757302
3-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)pyrazin-2-yl]-3-hydroxypiperidin-4-yl]pyridine-2-carboxamide
CID 164854607
2-chloro-N-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-6-methylbenzamide
CID 170429947
2-chloro-N-[(3S,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-5-fluorobenzamide
CID 171593185
(1E,3E)-1-[1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]oxy-4-methoxybuta-1,3-diene-1,4-diamine
CID 170450800
(3R,4S)-4-amino-1-[5-[10-(2,2-difluoroethoxy)-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl]-2-pyridinyl]piperidin-3-ol
CID 164854592
12-[6-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-3-pyridinyl]-10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaene;sulfuric acid
CID 170429911

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2-(trifluoromethyl)benzamide?
The IUPAC name of 3-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2-(trifluoromethyl)benzamide (CID 164854697) is 3-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for 3-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for 3-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2-(trifluoromethyl)benzamide is CCOc1cc(-c2ccc(N3CC[C@@H](c4cccc(C(N)=O)c4C(F)(F)F)[C@@H](O)C3)nc2)c2c3cn[nH]c3nn2c1.
What is the InChIKey of 3-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2-(trifluoromethyl)benzamide?
The InChIKey is VWUSDPVUIIXVSG-JTSKRJEESA-N. The full InChI is InChI=1S/C28H26F3N7O3/c1-2-41-16-10-20(25-21-12-34-35-27(21)36-38(25)13-16)15-6-7-23(33-11-15)37-9-8-17(22(39)14-37)18-4-3-5-19(26(32)40)24(18)28(29,30)31/h3-7,10-13,17,22,39H,2,8-9,14H2,1H3,(H2,32,40)(H,35,36)/t17-,22-/m0/s1.
What are the key properties of 3-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2-(trifluoromethyl)benzamide?
3-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 565.56 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,4S)-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 164854697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).