(3S)-3-methyl-1-[5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl]piperidine-3-carboxylic acid

C23H29F3N4O3 — CID 146589153

IUPAC(3S)-3-methyl-1-[5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl]piperidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCCN(c2c3c(nc4cc(C5CCC(C(F)(F)F)CC5)nn24)COCC3)C1
InChIInChI=1S/C23H29F3N4O3/c1-22(21(31)32)8-2-9-29(13-22)20-16-7-10-33-12-18(16)27-19-11-17(28-30(19)20)14-3-5-15(6-4-14)23(24,25)26/h11,14-15H,2-10,12-13H2,1H3,(H,31,32)/t14?,15?,22-/m0/s1
InChIKeyAWYMBGGHSHQBKP-MRHLONDUSA-N
MW466.50 g/mol
LogP4.33
Rot. Bonds3

About (3S)-3-methyl-1-[5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl]piperidine-3-carboxylic acid

(3S)-3-methyl-1-[5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl]piperidine-3-carboxylic acid (PubChem CID 146589153) has the molecular formula C23H29F3N4O3 and a molecular weight of 466.50 g/mol. Its IUPAC name is (3S)-3-methyl-1-[5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-1-[5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl]piperidine-3-carboxylic acid
PubChem CID146589153
Molecular FormulaC23H29F3N4O3
Molecular Weight466.50 g/mol
Exact Mass466.22
IUPAC Name(3S)-3-methyl-1-[5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl]piperidine-3-carboxylic acid
SMILESC[C@]1(C(=O)O)CCCN(c2c3c(nc4cc(C5CCC(C(F)(F)F)CC5)nn24)COCC3)C1
InChIInChI=1S/C23H29F3N4O3/c1-22(21(31)32)8-2-9-29(13-22)20-16-7-10-33-12-18(16)27-19-11-17(28-30(19)20)14-3-5-15(6-4-14)23(24,25)26/h11,14-15H,2-10,12-13H2,1H3,(H,31,32)/t14?,15?,22-/m0/s1
InChIKeyAWYMBGGHSHQBKP-MRHLONDUSA-N
XLogP4.33
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-3-methyl-1-[5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl]piperidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-1-[5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-3-methyl-1-[5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl]piperidine-3-carboxylic acid (CID 146589153) is (3S)-3-methyl-1-[5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-1-[5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-1-[5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl]piperidine-3-carboxylic acid is C[C@]1(C(=O)O)CCCN(c2c3c(nc4cc(C5CCC(C(F)(F)F)CC5)nn24)COCC3)C1.
What is the InChIKey of (3S)-3-methyl-1-[5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl]piperidine-3-carboxylic acid?
The InChIKey is AWYMBGGHSHQBKP-MRHLONDUSA-N. The full InChI is InChI=1S/C23H29F3N4O3/c1-22(21(31)32)8-2-9-29(13-22)20-16-7-10-33-12-18(16)27-19-11-17(28-30(19)20)14-3-5-15(6-4-14)23(24,25)26/h11,14-15H,2-10,12-13H2,1H3,(H,31,32)/t14?,15?,22-/m0/s1.
What are the key properties of (3S)-3-methyl-1-[5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl]piperidine-3-carboxylic acid?
(3S)-3-methyl-1-[5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl]piperidine-3-carboxylic acid has a molecular weight of 466.50 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-1-[5-[4-(trifluoromethyl)cyclohexyl]-12-oxa-2,6,7-triazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraen-8-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 146589153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).