(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-N-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine

C24H25ClF3N5O — CID 154638512

IUPAC(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-N-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine
SMILESFC(F)(F)CN[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C24H25ClF3N5O/c25-17-6-9-20-16(11-17)12-18(30-14-24(26,27)28)13-21-31-32-23(33(20)21)15-4-7-19(8-5-15)34-22-3-1-2-10-29-22/h1-3,6,9-11,15,18-19,30H,4-5,7-8,12-14H2/t15?,18-,19?/m0/s1
InChIKeyCCOLEDMRSSKOEP-OBONGRFPSA-N
MW491.95 g/mol
LogP5.04
Rot. Bonds5

About (5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-N-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine

(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-N-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine (PubChem CID 154638512) has the molecular formula C24H25ClF3N5O and a molecular weight of 491.95 g/mol. Its IUPAC name is (5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-N-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine.

Molecular Properties

Compound Name(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-N-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine
PubChem CID154638512
Molecular FormulaC24H25ClF3N5O
Molecular Weight491.95 g/mol
Exact Mass491.17
IUPAC Name(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-N-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine
SMILESFC(F)(F)CN[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1
InChIInChI=1S/C24H25ClF3N5O/c25-17-6-9-20-16(11-17)12-18(30-14-24(26,27)28)13-21-31-32-23(33(20)21)15-4-7-19(8-5-15)34-22-3-1-2-10-29-22/h1-3,6,9-11,15,18-19,30H,4-5,7-8,12-14H2/t15?,18-,19?/m0/s1
InChIKeyCCOLEDMRSSKOEP-OBONGRFPSA-N
XLogP5.04
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.95
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of (5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-N-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine?
The IUPAC name of (5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-N-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine (CID 154638512) is (5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-N-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine.
What is the SMILES notation for (5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-N-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine?
The canonical SMILES for (5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-N-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine is FC(F)(F)CN[C@H]1Cc2cc(Cl)ccc2-n2c(nnc2C2CCC(Oc3ccccn3)CC2)C1.
What is the InChIKey of (5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-N-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine?
The InChIKey is CCOLEDMRSSKOEP-OBONGRFPSA-N. The full InChI is InChI=1S/C24H25ClF3N5O/c25-17-6-9-20-16(11-17)12-18(30-14-24(26,27)28)13-21-31-32-23(33(20)21)15-4-7-19(8-5-15)34-22-3-1-2-10-29-22/h1-3,6,9-11,15,18-19,30H,4-5,7-8,12-14H2/t15?,18-,19?/m0/s1.
What are the key properties of (5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-N-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine?
(5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-N-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine has a molecular weight of 491.95 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-8-chloro-1-(4-pyridin-2-yloxycyclohexyl)-N-(2,2,2-trifluoroethyl)-5,6-dihydro-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-5-amine is sourced from PubChem (CID 154638512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).