N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide

C21H23F3IN3O — CID 59428012

IUPACN-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CC[C@@H](N(C)C)C2)cc1I
InChIInChI=1S/C21H23F3IN3O/c1-13-4-5-14(10-17(13)25)20(29)26-18-11-15(21(22,23)24)6-7-19(18)28-9-8-16(12-28)27(2)3/h4-7,10-11,16H,8-9,12H2,1-3H3,(H,26,29)/t16-/m1/s1
InChIKeyHCWWSNYFWAZYKG-MRXNPFEDSA-N
MW517.33 g/mol
LogP5.01
Rot. Bonds4

About N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide

N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide (PubChem CID 59428012) has the molecular formula C21H23F3IN3O and a molecular weight of 517.33 g/mol. Its IUPAC name is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide
PubChem CID59428012
Molecular FormulaC21H23F3IN3O
Molecular Weight517.33 g/mol
Exact Mass517.08
IUPAC NameN-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CC[C@@H](N(C)C)C2)cc1I
InChIInChI=1S/C21H23F3IN3O/c1-13-4-5-14(10-17(13)25)20(29)26-18-11-15(21(22,23)24)6-7-19(18)28-9-8-16(12-28)27(2)3/h4-7,10-11,16H,8-9,12H2,1-3H3,(H,26,29)/t16-/m1/s1
InChIKeyHCWWSNYFWAZYKG-MRXNPFEDSA-N
XLogP5.01
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.33
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-(dimethylamino)aziridin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide
CID 139541452
N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-4-methyl-3-[[3-(1,3-oxazol-5-yl)-2-pyridinyl]oxy]benzamide
CID 25100112
N-[2-[1-(dimethylamino)-2-methylpropan-2-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide;hydrochloride
CID 159489512
3,4-difluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 37441848
4-[3-(dimethylamino)pyrrolidin-1-yl]-3-fluorobenzoic acid
CID 63164456
3-(dimethylamino)-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2326651
3,4-dimethoxy-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 5299498
3-methyl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-4-(tetrazol-1-yl)benzamide
CID 55616983
N-[2-(2,6-dimethylmorpholin-4-yl)-5-(trifluoromethyl)phenyl]-3,4-dimethoxybenzamide
CID 5299499
4-nitro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421990
4-chloro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2121780
4-ethoxy-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1395997

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide?
The IUPAC name of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide (CID 59428012) is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide.
What is the SMILES notation for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide?
The canonical SMILES for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CC[C@@H](N(C)C)C2)cc1I.
What is the InChIKey of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide?
The InChIKey is HCWWSNYFWAZYKG-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23F3IN3O/c1-13-4-5-14(10-17(13)25)20(29)26-18-11-15(21(22,23)24)6-7-19(18)28-9-8-16(12-28)27(2)3/h4-7,10-11,16H,8-9,12H2,1-3H3,(H,26,29)/t16-/m1/s1.
What are the key properties of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide?
N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide has a molecular weight of 517.33 g/mol, XLogP of 5.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-3-iodo-4-methylbenzamide is sourced from PubChem (CID 59428012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).