3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(4-hydroxycyclohexyl)-3-oxopropanamide

C24H32F3N3O3 — CID 140542806

IUPAC3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(4-hydroxycyclohexyl)-3-oxopropanamide
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CC(=O)NC1CCC(O)CC1
InChIInChI=1S/C24H32F3N3O3/c25-19-11-21(27)20(26)9-13(19)10-22(28)14-7-16-3-4-17(8-14)30(16)24(33)12-23(32)29-15-1-5-18(31)6-2-15/h9,11,14-18,22,31H,1-8,10,12,28H2,(H,29,32)/t14?,15?,16?,17?,18?,22-/m1/s1
InChIKeyKBCSPEBXJMBNQY-XOZKQYLDSA-N
MW467.53 g/mol
LogP2.55
Rot. Bonds6

About 3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(4-hydroxycyclohexyl)-3-oxopropanamide

3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(4-hydroxycyclohexyl)-3-oxopropanamide (PubChem CID 140542806) has the molecular formula C24H32F3N3O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(4-hydroxycyclohexyl)-3-oxopropanamide.

Molecular Properties

Compound Name3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(4-hydroxycyclohexyl)-3-oxopropanamide
PubChem CID140542806
Molecular FormulaC24H32F3N3O3
Molecular Weight467.53 g/mol
Exact Mass467.24
IUPAC Name3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(4-hydroxycyclohexyl)-3-oxopropanamide
SMILESN[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CC(=O)NC1CCC(O)CC1
InChIInChI=1S/C24H32F3N3O3/c25-19-11-21(27)20(26)9-13(19)10-22(28)14-7-16-3-4-17(8-14)30(16)24(33)12-23(32)29-15-1-5-18(31)6-2-15/h9,11,14-18,22,31H,1-8,10,12,28H2,(H,29,32)/t14?,15?,16?,17?,18?,22-/m1/s1
InChIKeyKBCSPEBXJMBNQY-XOZKQYLDSA-N
XLogP2.55
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(4-hydroxycyclohexyl)-3-oxopropanamide?
The IUPAC name of 3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(4-hydroxycyclohexyl)-3-oxopropanamide (CID 140542806) is 3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(4-hydroxycyclohexyl)-3-oxopropanamide.
What is the SMILES notation for 3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(4-hydroxycyclohexyl)-3-oxopropanamide?
The canonical SMILES for 3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(4-hydroxycyclohexyl)-3-oxopropanamide is N[C@H](Cc1cc(F)c(F)cc1F)C1CC2CCC(C1)N2C(=O)CC(=O)NC1CCC(O)CC1.
What is the InChIKey of 3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(4-hydroxycyclohexyl)-3-oxopropanamide?
The InChIKey is KBCSPEBXJMBNQY-XOZKQYLDSA-N. The full InChI is InChI=1S/C24H32F3N3O3/c25-19-11-21(27)20(26)9-13(19)10-22(28)14-7-16-3-4-17(8-14)30(16)24(33)12-23(32)29-15-1-5-18(31)6-2-15/h9,11,14-18,22,31H,1-8,10,12,28H2,(H,29,32)/t14?,15?,16?,17?,18?,22-/m1/s1.
What are the key properties of 3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(4-hydroxycyclohexyl)-3-oxopropanamide?
3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(4-hydroxycyclohexyl)-3-oxopropanamide has a molecular weight of 467.53 g/mol, XLogP of 2.55, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-N-(4-hydroxycyclohexyl)-3-oxopropanamide is sourced from PubChem (CID 140542806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).