2-cyclopropyl-N-[(6S)-6-(oxan-4-ylamino)-1λ3,3-iodoxan-1-yl]-4-(trifluoromethyl)benzamide

C20H26F3IN2O3 — CID 162560698

IUPAC2-cyclopropyl-N-[(6S)-6-(oxan-4-ylamino)-1λ3,3-iodoxan-1-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(NI1COCC[C@H]1NC1CCOCC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C20H26F3IN2O3/c21-20(22,23)14-3-4-16(17(11-14)13-1-2-13)19(27)26-24-12-29-10-7-18(24)25-15-5-8-28-9-6-15/h3-4,11,13,15,18,25H,1-2,5-10,12H2,(H,26,27)/t18-/m1/s1
InChIKeyFDJXEAJVCOOKGT-GOSISDBHSA-N
MW526.34 g/mol
LogP4.21
Rot. Bonds5

About 2-cyclopropyl-N-[(6S)-6-(oxan-4-ylamino)-1λ3,3-iodoxan-1-yl]-4-(trifluoromethyl)benzamide

2-cyclopropyl-N-[(6S)-6-(oxan-4-ylamino)-1λ3,3-iodoxan-1-yl]-4-(trifluoromethyl)benzamide (PubChem CID 162560698) has the molecular formula C20H26F3IN2O3 and a molecular weight of 526.34 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(6S)-6-(oxan-4-ylamino)-1λ3,3-iodoxan-1-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-cyclopropyl-N-[(6S)-6-(oxan-4-ylamino)-1λ3,3-iodoxan-1-yl]-4-(trifluoromethyl)benzamide
PubChem CID162560698
Molecular FormulaC20H26F3IN2O3
Molecular Weight526.34 g/mol
Exact Mass526.09
IUPAC Name2-cyclopropyl-N-[(6S)-6-(oxan-4-ylamino)-1λ3,3-iodoxan-1-yl]-4-(trifluoromethyl)benzamide
SMILESO=C(NI1COCC[C@H]1NC1CCOCC1)c1ccc(C(F)(F)F)cc1C1CC1
InChIInChI=1S/C20H26F3IN2O3/c21-20(22,23)14-3-4-16(17(11-14)13-1-2-13)19(27)26-24-12-29-10-7-18(24)25-15-5-8-28-9-6-15/h3-4,11,13,15,18,25H,1-2,5-10,12H2,(H,26,27)/t18-/m1/s1
InChIKeyFDJXEAJVCOOKGT-GOSISDBHSA-N
XLogP4.21
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.34
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

N-[(4S)-4-(cyclohexylamino)oxan-3-yl]-2-cyclopropyl-4-(trifluoromethyl)benzamide
CID 90290966
N-[2-(cyclopentylamino)cyclopentyl]-2-cyclopropyl-4-(trifluoromethyl)benzamide
CID 51000996
N-[(3S)-4-[(1R,5S)-3-azabicyclo[3.1.0]hexan-3-yl]oxan-3-yl]-2-cyclopropyl-4-(trifluoromethyl)benzamide
CID 90290977
2-cyclopropyl-N-[4-(4-oxopiperidin-1-yl)oxan-3-yl]-4-(trifluoromethyl)benzamide
CID 77445013
bis(2-cyclopropyl-N-(4-pyrrolidin-1-yloxan-3-yl)-4-(trifluoromethyl)benzamide);2-methyl-N-[(3R,4S)-4-pyrrolidin-1-yloxan-3-yl]-4,6-bis(trifluoromethyl)benzamide
CID 87377616
methyl 2-[[2-cyclopropyl-4-(trifluoromethyl)benzoyl]-methylamino]acetate
CID 169212318
3-[3-(oxan-4-ylamino)cyclopentanecarbonyl]-6-(trifluoromethyl)-2,4-dihydroquinazoline-1-carboxamide
CID 142943070
bis(4-tert-butyl-2-cyclopropylphenyl)methanone
CID 140968414
[2-cyclopropyl-4-(trifluoromethyl)phenyl]boronic acid
CID 66520859
2-cyclobutyl-N-(1-methyl-3-phenylpiperidin-3-yl)-4-(trifluoromethyl)benzamide;2-cyclopropyl-N-[(3R)-1-methyl-3-phenylpiperidin-3-yl]-4-(trifluoromethyl)benzamide
CID 161143167
methyl 2-[methyl(oxan-4-yl)amino]-5-(trifluoromethyl)benzoate
CID 141413028
N-(oxan-4-yl)-4-[3-(trifluoromethyl)phenyl]oxane-4-carboxamide
CID 71886913

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(6S)-6-(oxan-4-ylamino)-1λ3,3-iodoxan-1-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-cyclopropyl-N-[(6S)-6-(oxan-4-ylamino)-1λ3,3-iodoxan-1-yl]-4-(trifluoromethyl)benzamide (CID 162560698) is 2-cyclopropyl-N-[(6S)-6-(oxan-4-ylamino)-1λ3,3-iodoxan-1-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-cyclopropyl-N-[(6S)-6-(oxan-4-ylamino)-1λ3,3-iodoxan-1-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-cyclopropyl-N-[(6S)-6-(oxan-4-ylamino)-1λ3,3-iodoxan-1-yl]-4-(trifluoromethyl)benzamide is O=C(NI1COCC[C@H]1NC1CCOCC1)c1ccc(C(F)(F)F)cc1C1CC1.
What is the InChIKey of 2-cyclopropyl-N-[(6S)-6-(oxan-4-ylamino)-1λ3,3-iodoxan-1-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is FDJXEAJVCOOKGT-GOSISDBHSA-N. The full InChI is InChI=1S/C20H26F3IN2O3/c21-20(22,23)14-3-4-16(17(11-14)13-1-2-13)19(27)26-24-12-29-10-7-18(24)25-15-5-8-28-9-6-15/h3-4,11,13,15,18,25H,1-2,5-10,12H2,(H,26,27)/t18-/m1/s1.
What are the key properties of 2-cyclopropyl-N-[(6S)-6-(oxan-4-ylamino)-1λ3,3-iodoxan-1-yl]-4-(trifluoromethyl)benzamide?
2-cyclopropyl-N-[(6S)-6-(oxan-4-ylamino)-1λ3,3-iodoxan-1-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 526.34 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(6S)-6-(oxan-4-ylamino)-1λ3,3-iodoxan-1-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 162560698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).