N-[(2S)-1-methoxypropan-2-yl]-4-methyl-N-[2-methyl-4-[[5-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]cyclohexane-1-carboxamide

C32H41F3N4O4 — CID 70803726

IUPACN-[(2S)-1-methoxypropan-2-yl]-4-methyl-N-[2-methyl-4-[[5-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]cyclohexane-1-carboxamide
SMILESCOC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(CCc3nc(C(C)C)no3)cc2C(F)(F)F)cc1C
InChIInChI=1S/C32H41F3N4O4/c1-19(2)29-37-28(43-38-29)14-9-23-16-26(32(33,34)35)30(36-17-23)42-25-12-13-27(21(4)15-25)39(22(5)18-41-6)31(40)24-10-7-20(3)8-11-24/h12-13,15-17,19-20,22,24H,7-11,14,18H2,1-6H3/t20?,22-,24?/m0/s1
InChIKeyJHOOXGFUFRIPHI-HMXGKDEJSA-N
MW602.70 g/mol
LogP7.69
Rot. Bonds11

About N-[(2S)-1-methoxypropan-2-yl]-4-methyl-N-[2-methyl-4-[[5-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]cyclohexane-1-carboxamide

N-[(2S)-1-methoxypropan-2-yl]-4-methyl-N-[2-methyl-4-[[5-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]cyclohexane-1-carboxamide (PubChem CID 70803726) has the molecular formula C32H41F3N4O4 and a molecular weight of 602.70 g/mol. Its IUPAC name is N-[(2S)-1-methoxypropan-2-yl]-4-methyl-N-[2-methyl-4-[[5-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-methoxypropan-2-yl]-4-methyl-N-[2-methyl-4-[[5-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]cyclohexane-1-carboxamide
PubChem CID70803726
Molecular FormulaC32H41F3N4O4
Molecular Weight602.70 g/mol
Exact Mass602.31
IUPAC NameN-[(2S)-1-methoxypropan-2-yl]-4-methyl-N-[2-methyl-4-[[5-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]cyclohexane-1-carboxamide
SMILESCOC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(CCc3nc(C(C)C)no3)cc2C(F)(F)F)cc1C
InChIInChI=1S/C32H41F3N4O4/c1-19(2)29-37-28(43-38-29)14-9-23-16-26(32(33,34)35)30(36-17-23)42-25-12-13-27(21(4)15-25)39(22(5)18-41-6)31(40)24-10-7-20(3)8-11-24/h12-13,15-17,19-20,22,24H,7-11,14,18H2,1-6H3/t20?,22-,24?/m0/s1
InChIKeyJHOOXGFUFRIPHI-HMXGKDEJSA-N
XLogP7.69
TPSA90.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-methoxypropan-2-yl]-4-methyl-N-[2-methyl-4-[[5-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]cyclohexane-1-carboxamide?
The IUPAC name of N-[(2S)-1-methoxypropan-2-yl]-4-methyl-N-[2-methyl-4-[[5-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]cyclohexane-1-carboxamide (CID 70803726) is N-[(2S)-1-methoxypropan-2-yl]-4-methyl-N-[2-methyl-4-[[5-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-methoxypropan-2-yl]-4-methyl-N-[2-methyl-4-[[5-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-methoxypropan-2-yl]-4-methyl-N-[2-methyl-4-[[5-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]cyclohexane-1-carboxamide is COC[C@H](C)N(C(=O)C1CCC(C)CC1)c1ccc(Oc2ncc(CCc3nc(C(C)C)no3)cc2C(F)(F)F)cc1C.
What is the InChIKey of N-[(2S)-1-methoxypropan-2-yl]-4-methyl-N-[2-methyl-4-[[5-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]cyclohexane-1-carboxamide?
The InChIKey is JHOOXGFUFRIPHI-HMXGKDEJSA-N. The full InChI is InChI=1S/C32H41F3N4O4/c1-19(2)29-37-28(43-38-29)14-9-23-16-26(32(33,34)35)30(36-17-23)42-25-12-13-27(21(4)15-25)39(22(5)18-41-6)31(40)24-10-7-20(3)8-11-24/h12-13,15-17,19-20,22,24H,7-11,14,18H2,1-6H3/t20?,22-,24?/m0/s1.
What are the key properties of N-[(2S)-1-methoxypropan-2-yl]-4-methyl-N-[2-methyl-4-[[5-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]cyclohexane-1-carboxamide?
N-[(2S)-1-methoxypropan-2-yl]-4-methyl-N-[2-methyl-4-[[5-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]cyclohexane-1-carboxamide has a molecular weight of 602.70 g/mol, XLogP of 7.69, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-methoxypropan-2-yl]-4-methyl-N-[2-methyl-4-[[5-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 70803726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).