4-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide

C23H24F4N2O3 — CID 121317390

IUPAC4-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide
SMILESCCC(=O)N[C@H]1CC[C@@H](N(C)C(=O)c2ccc(-c3ccc(OC(F)(F)F)c(F)c3)cc2)C1
InChIInChI=1S/C23H24F4N2O3/c1-3-21(30)28-17-9-10-18(13-17)29(2)22(31)15-6-4-14(5-7-15)16-8-11-20(19(24)12-16)32-23(25,26)27/h4-8,11-12,17-18H,3,9-10,13H2,1-2H3,(H,28,30)/t17-,18+/m0/s1
InChIKeyUGQQCDAHZPDDDC-ZWKOTPCHSA-N
MW452.45 g/mol
LogP4.91
Rot. Bonds6

About 4-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide

4-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide (PubChem CID 121317390) has the molecular formula C23H24F4N2O3 and a molecular weight of 452.45 g/mol. Its IUPAC name is 4-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide.

Molecular Properties

Compound Name4-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide
PubChem CID121317390
Molecular FormulaC23H24F4N2O3
Molecular Weight452.45 g/mol
Exact Mass452.17
IUPAC Name4-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide
SMILESCCC(=O)N[C@H]1CC[C@@H](N(C)C(=O)c2ccc(-c3ccc(OC(F)(F)F)c(F)c3)cc2)C1
InChIInChI=1S/C23H24F4N2O3/c1-3-21(30)28-17-9-10-18(13-17)29(2)22(31)15-6-4-14(5-7-15)16-8-11-20(19(24)12-16)32-23(25,26)27/h4-8,11-12,17-18H,3,9-10,13H2,1-2H3,(H,28,30)/t17-,18+/m0/s1
InChIKeyUGQQCDAHZPDDDC-ZWKOTPCHSA-N
XLogP4.91
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.45
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1H-indol-5-yl)-N-methyl-N-[3-(propanoylamino)cyclopentyl]benzamide
CID 144760257
4-(1,3-benzothiazol-2-yl)-N-methyl-N-[3-(propanoylamino)cyclopentyl]benzamide
CID 123313242
N-methyl-4-[3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-5-yl]-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide
CID 137001062
4-[6-fluoro-3-(5-methyl-1,3,4-oxadiazol-2-yl)-1H-indol-5-yl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide
CID 137001063
N-methyl-5-(1-methylindol-5-yl)-N-[3-(propanoylamino)cyclopentyl]pyridine-2-carboxamide
CID 123697320
N-cyclopropyl-4-(3,4-difluorophenyl)-N-ethylbenzamide
CID 119065438
[5-(1-methylindol-5-yl)pyrimidin-2-yl] N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]carbamate
CID 130442658
N-[3-(ethylcarbamoyl)cyclopentyl]-N-methyl-4-(4-methylphenyl)benzamide
CID 123962446
N-[4-(ethylamino)cyclohexyl]-3,4-difluoro-N-methylbenzamide
CID 79116508
N-methyl-N-piperidin-4-yl-4-(3,4,5-trifluorophenyl)benzamide
CID 119444616
4-[3-fluoro-4-(trifluoromethoxy)phenyl]phenol
CID 90022757
N-[3-(2-amino-5-fluorophenoxy)cyclopentyl]propanamide
CID 123859040

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide?
The IUPAC name of 4-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide (CID 121317390) is 4-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide.
What is the SMILES notation for 4-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide?
The canonical SMILES for 4-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide is CCC(=O)N[C@H]1CC[C@@H](N(C)C(=O)c2ccc(-c3ccc(OC(F)(F)F)c(F)c3)cc2)C1.
What is the InChIKey of 4-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide?
The InChIKey is UGQQCDAHZPDDDC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H24F4N2O3/c1-3-21(30)28-17-9-10-18(13-17)29(2)22(31)15-6-4-14(5-7-15)16-8-11-20(19(24)12-16)32-23(25,26)27/h4-8,11-12,17-18H,3,9-10,13H2,1-2H3,(H,28,30)/t17-,18+/m0/s1.
What are the key properties of 4-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide?
4-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide has a molecular weight of 452.45 g/mol, XLogP of 4.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-(trifluoromethoxy)phenyl]-N-methyl-N-[(1R,3S)-3-(propanoylamino)cyclopentyl]benzamide is sourced from PubChem (CID 121317390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).