N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2,2,2-trifluoroacetamide

C24H23ClF3N5O2 — CID 154638723

IUPACN-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1)C(F)(F)F
InChIInChI=1S/C24H23ClF3N5O2/c25-16-6-9-19-15(11-16)12-17(30-23(34)24(26,27)28)13-20-31-32-22(33(19)20)14-4-7-18(8-5-14)35-21-3-1-2-10-29-21/h1-3,6,9-11,14,17-18H,4-5,7-8,12-13H2,(H,30,34)/t14?,17-,18?/m1/s1
InChIKeyZNHGDHMRDUGHAZ-ZCDVPAHGSA-N
MW505.93 g/mol
LogP4.57
Rot. Bonds4

About N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2,2,2-trifluoroacetamide

N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2,2,2-trifluoroacetamide (PubChem CID 154638723) has the molecular formula C24H23ClF3N5O2 and a molecular weight of 505.93 g/mol. Its IUPAC name is N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2,2,2-trifluoroacetamide
PubChem CID154638723
Molecular FormulaC24H23ClF3N5O2
Molecular Weight505.93 g/mol
Exact Mass505.15
IUPAC NameN-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2,2,2-trifluoroacetamide
SMILESO=C(N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1)C(F)(F)F
InChIInChI=1S/C24H23ClF3N5O2/c25-16-6-9-19-15(11-16)12-17(30-23(34)24(26,27)28)13-20-31-32-22(33(19)20)14-4-7-18(8-5-14)35-21-3-1-2-10-29-21/h1-3,6,9-11,14,17-18H,4-5,7-8,12-13H2,(H,30,34)/t14?,17-,18?/m1/s1
InChIKeyZNHGDHMRDUGHAZ-ZCDVPAHGSA-N
XLogP4.57
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.93
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

Balovaptan
CID 46200932
8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol
CID 138688496
(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol
CID 154638742
(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol
CID 154638744
8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
CID 162676461
1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepine
CID 162645320
13-Chloro-8-(4-pyridin-2-yloxycyclohexyl)-6,7,9-triazatetracyclo[8.4.0.02,4.05,9]tetradeca-1(10),5,7,11,13-pentaene
CID 162650665
7-Chloro-1-(4-pyridin-2-yloxycyclohexyl)-4,5-dihydro-[1,2,4]triazolo[4,3-a]quinoline
CID 162664620
7-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-ol
CID 166627179
trans-1-[8-Chloro-1-(4-phenoxy-cyclohexyl)-4H,6H-2,3,5,10b-tetraaza-benzoazulen-5-yl]-ethanone
CID 46234114
[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methanamine
CID 138688069
[8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]methanol
CID 138688100

Frequently Asked Questions

What is the IUPAC name of N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2,2,2-trifluoroacetamide (CID 154638723) is N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2,2,2-trifluoroacetamide is O=C(N[C@@H]1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1)C(F)(F)F.
What is the InChIKey of N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2,2,2-trifluoroacetamide?
The InChIKey is ZNHGDHMRDUGHAZ-ZCDVPAHGSA-N. The full InChI is InChI=1S/C24H23ClF3N5O2/c25-16-6-9-19-15(11-16)12-17(30-23(34)24(26,27)28)13-20-31-32-22(33(19)20)14-4-7-18(8-5-14)35-21-3-1-2-10-29-21/h1-3,6,9-11,14,17-18H,4-5,7-8,12-13H2,(H,30,34)/t14?,17-,18?/m1/s1.
What are the key properties of N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2,2,2-trifluoroacetamide?
N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2,2,2-trifluoroacetamide has a molecular weight of 505.93 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5R)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 154638723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).