N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]-methylamino]acetamide

C20H24ClF3N4O2 — CID 38357458

IUPACN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]-methylamino]acetamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)NC1(C#N)CCCCCC1
InChIInChI=1S/C20H24ClF3N4O2/c1-28(12-18(30)27-19(13-25)8-4-2-3-5-9-19)11-17(29)26-14-6-7-16(21)15(10-14)20(22,23)24/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,26,29)(H,27,30)
InChIKeyYUZKJYHUGPVRDG-UHFFFAOYSA-N
MW444.89 g/mol
LogP3.96
Rot. Bonds6

About N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]-methylamino]acetamide

N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]-methylamino]acetamide (PubChem CID 38357458) has the molecular formula C20H24ClF3N4O2 and a molecular weight of 444.89 g/mol. Its IUPAC name is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]-methylamino]acetamide.

Molecular Properties

Compound NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]-methylamino]acetamide
PubChem CID38357458
Molecular FormulaC20H24ClF3N4O2
Molecular Weight444.89 g/mol
Exact Mass444.15
IUPAC NameN-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]-methylamino]acetamide
SMILESCN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)NC1(C#N)CCCCCC1
InChIInChI=1S/C20H24ClF3N4O2/c1-28(12-18(30)27-19(13-25)8-4-2-3-5-9-19)11-17(29)26-14-6-7-16(21)15(10-14)20(22,23)24/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,26,29)(H,27,30)
InChIKeyYUZKJYHUGPVRDG-UHFFFAOYSA-N
XLogP3.96
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.89
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-chloro-3-(trifluoromethyl)anilino]-N-(1-cyanocyclopentyl)acetamide
CID 37479013
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[cyanomethyl(methyl)amino]acetamide
CID 38353746
2-[(2-amino-2-methylpropyl)-methylamino]-N-[4-chloro-3-(trifluoromethyl)phenyl]acetamide
CID 120847415
N-(1-cyanocycloheptyl)-2-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetamide
CID 30667289
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[methyl-(2-morpholin-4-yl-2-oxoethyl)amino]acetamide
CID 8711413
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methylcyclopentanecarboxamide
CID 16546535
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-3-cyclohexyl-N-methylpropanamide
CID 18229226
(2R)-2-[4-chloro-3-(trifluoromethyl)phenyl]sulfanyl-N-(1-cyanocyclohexyl)propanamide
CID 9288919
N-(1-cyanocyclohexyl)-2-[ethyl(methyl)amino]acetamide
CID 60516717
2-[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-N-(1-cyanocyclopentyl)acetamide
CID 2471662
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]acetamide
CID 2404080
2-[1-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]cyclopentyl]acetic acid
CID 51037570

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]-methylamino]acetamide?
The IUPAC name of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]-methylamino]acetamide (CID 38357458) is N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]-methylamino]acetamide.
What is the SMILES notation for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]-methylamino]acetamide?
The canonical SMILES for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]-methylamino]acetamide is CN(CC(=O)Nc1ccc(Cl)c(C(F)(F)F)c1)CC(=O)NC1(C#N)CCCCCC1.
What is the InChIKey of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]-methylamino]acetamide?
The InChIKey is YUZKJYHUGPVRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF3N4O2/c1-28(12-18(30)27-19(13-25)8-4-2-3-5-9-19)11-17(29)26-14-6-7-16(21)15(10-14)20(22,23)24/h6-7,10H,2-5,8-9,11-12H2,1H3,(H,26,29)(H,27,30).
What are the key properties of N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]-methylamino]acetamide?
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]-methylamino]acetamide has a molecular weight of 444.89 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[[2-[(1-cyanocycloheptyl)amino]-2-oxoethyl]-methylamino]acetamide is sourced from PubChem (CID 38357458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).