N-[2-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

C20H23ClF4N4O2 — CID 169215701

IUPACN-[2-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(CN1CC2CC(C1)N2CCNC(=O)C1(C(F)(F)F)CC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H23ClF4N4O2/c21-15-7-12(1-2-16(15)22)27-17(30)11-28-9-13-8-14(10-28)29(13)6-5-26-18(31)19(3-4-19)20(23,24)25/h1-2,7,13-14H,3-6,8-11H2,(H,26,31)(H,27,30)
InChIKeyFLXIFPPDMLTAJT-UHFFFAOYSA-N
MW462.88 g/mol
LogP2.63
Rot. Bonds7

About N-[2-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide

N-[2-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 169215701) has the molecular formula C20H23ClF4N4O2 and a molecular weight of 462.88 g/mol. Its IUPAC name is N-[2-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID169215701
Molecular FormulaC20H23ClF4N4O2
Molecular Weight462.88 g/mol
Exact Mass462.14
IUPAC NameN-[2-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESO=C(CN1CC2CC(C1)N2CCNC(=O)C1(C(F)(F)F)CC1)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C20H23ClF4N4O2/c21-15-7-12(1-2-16(15)22)27-17(30)11-28-9-13-8-14(10-28)29(13)6-5-26-18(31)19(3-4-19)20(23,24)25/h1-2,7,13-14H,3-6,8-11H2,(H,26,31)(H,27,30)
InChIKeyFLXIFPPDMLTAJT-UHFFFAOYSA-N
XLogP2.63
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.88
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[2-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide with MolForge

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Related Compounds

N-(3-chloro-4-fluorophenyl)-2-[6-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide
CID 169215721
2-(3-amino-4-methylpyrrolidin-1-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 103576696
2-(3-aminopyrrolidin-1-yl)-N-(3-chloro-4-fluorophenyl)acetamide;hydrochloride
CID 119917629
N-tert-butyl-2-(3-ethyl-3,6-diazabicyclo[3.1.1]heptan-6-yl)acetamide;N-(3-chloro-4-fluorophenyl)formamide
CID 169215782
N-(3-chloro-4-fluorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]acetamide
CID 60642472
2-(4-acetylpiperazin-1-yl)-N-(3-chloro-4-fluorophenyl)acetamide
CID 8904218
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907508
N-(3-chloro-4-fluorophenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 981650
N-(3-chloro-4-fluorophenyl)-2-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]acetamide
CID 2040641
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502522
N-(3-chloro-4-fluorophenyl)-3-[(1S,5R)-8-hydroxy-3-azabicyclo[3.2.1]octan-3-yl]propanamide
CID 91834437
N-(3-chloro-5-methoxyphenyl)-2-[6-[2-oxo-2-[[1-(trifluoromethyl)cyclopropyl]amino]ethyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]acetamide
CID 169215653

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[2-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 169215701) is N-[2-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[2-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[2-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is O=C(CN1CC2CC(C1)N2CCNC(=O)C1(C(F)(F)F)CC1)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of N-[2-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is FLXIFPPDMLTAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF4N4O2/c21-15-7-12(1-2-16(15)22)27-17(30)11-28-9-13-8-14(10-28)29(13)6-5-26-18(31)19(3-4-19)20(23,24)25/h1-2,7,13-14H,3-6,8-11H2,(H,26,31)(H,27,30).
What are the key properties of N-[2-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide?
N-[2-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 462.88 g/mol, XLogP of 2.63, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]ethyl]-1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 169215701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).