N-[4-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-N-[(2S)-1-methoxypropan-2-yl]-4-methylcyclohexane-1-carboxamide

C25H30F3IN2O3 — CID 70803725

IUPACN-[4-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-N-[(2S)-1-methoxypropan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCOC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(I)cc2C(F)(F)F)cc1C
InChIInChI=1S/C25H30F3IN2O3/c1-15-5-7-18(8-6-15)24(32)31(17(3)14-33-4)22-10-9-20(11-16(22)2)34-23-21(25(26,27)28)12-19(29)13-30-23/h9-13,15,17-18H,5-8,14H2,1-4H3/t15?,17-,18?/m0/s1
InChIKeyJZXLICMCOSGCOT-NXYGQSRBSA-N
MW590.42 g/mol
LogP7.00
Rot. Bonds7

About N-[4-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-N-[(2S)-1-methoxypropan-2-yl]-4-methylcyclohexane-1-carboxamide

N-[4-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-N-[(2S)-1-methoxypropan-2-yl]-4-methylcyclohexane-1-carboxamide (PubChem CID 70803725) has the molecular formula C25H30F3IN2O3 and a molecular weight of 590.42 g/mol. Its IUPAC name is N-[4-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-N-[(2S)-1-methoxypropan-2-yl]-4-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-N-[(2S)-1-methoxypropan-2-yl]-4-methylcyclohexane-1-carboxamide
PubChem CID70803725
Molecular FormulaC25H30F3IN2O3
Molecular Weight590.42 g/mol
Exact Mass590.13
IUPAC NameN-[4-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-N-[(2S)-1-methoxypropan-2-yl]-4-methylcyclohexane-1-carboxamide
SMILESCOC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(I)cc2C(F)(F)F)cc1C
InChIInChI=1S/C25H30F3IN2O3/c1-15-5-7-18(8-6-15)24(32)31(17(3)14-33-4)22-10-9-20(11-16(22)2)34-23-21(25(26,27)28)12-19(29)13-30-23/h9-13,15,17-18H,5-8,14H2,1-4H3/t15?,17-,18?/m0/s1
InChIKeyJZXLICMCOSGCOT-NXYGQSRBSA-N
XLogP7.00
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.42
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-N-[(2S)-1-methoxypropan-2-yl]-4-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[4-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-N-[(2S)-1-methoxypropan-2-yl]-4-methylcyclohexane-1-carboxamide (CID 70803725) is N-[4-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-N-[(2S)-1-methoxypropan-2-yl]-4-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[4-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-N-[(2S)-1-methoxypropan-2-yl]-4-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[4-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-N-[(2S)-1-methoxypropan-2-yl]-4-methylcyclohexane-1-carboxamide is COC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(I)cc2C(F)(F)F)cc1C.
What is the InChIKey of N-[4-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-N-[(2S)-1-methoxypropan-2-yl]-4-methylcyclohexane-1-carboxamide?
The InChIKey is JZXLICMCOSGCOT-NXYGQSRBSA-N. The full InChI is InChI=1S/C25H30F3IN2O3/c1-15-5-7-18(8-6-15)24(32)31(17(3)14-33-4)22-10-9-20(11-16(22)2)34-23-21(25(26,27)28)12-19(29)13-30-23/h9-13,15,17-18H,5-8,14H2,1-4H3/t15?,17-,18?/m0/s1.
What are the key properties of N-[4-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-N-[(2S)-1-methoxypropan-2-yl]-4-methylcyclohexane-1-carboxamide?
N-[4-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-N-[(2S)-1-methoxypropan-2-yl]-4-methylcyclohexane-1-carboxamide has a molecular weight of 590.42 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-iodo-3-(trifluoromethyl)-2-pyridinyl]oxy]-2-methylphenyl]-N-[(2S)-1-methoxypropan-2-yl]-4-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 70803725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).