1-amino-4-hydroxy-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclohexane-1-carboxamide

C22H25F3N2O4 — CID 87436410

IUPAC1-amino-4-hydroxy-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(Oc2ccc(CNC(=O)C3(N)CCC(O)CC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N2O4/c1-30-17-6-7-19(18(12-17)22(23,24)25)31-16-4-2-14(3-5-16)13-27-20(29)21(26)10-8-15(28)9-11-21/h2-7,12,15,28H,8-11,13,26H2,1H3,(H,27,29)
InChIKeyBSWBAZZTBUAYER-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.75
Rot. Bonds6

About 1-amino-4-hydroxy-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclohexane-1-carboxamide

1-amino-4-hydroxy-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclohexane-1-carboxamide (PubChem CID 87436410) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is 1-amino-4-hydroxy-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-amino-4-hydroxy-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclohexane-1-carboxamide
PubChem CID87436410
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Name1-amino-4-hydroxy-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclohexane-1-carboxamide
SMILESCOc1ccc(Oc2ccc(CNC(=O)C3(N)CCC(O)CC3)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C22H25F3N2O4/c1-30-17-6-7-19(18(12-17)22(23,24)25)31-16-4-2-14(3-5-16)13-27-20(29)21(26)10-8-15(28)9-11-21/h2-7,12,15,28H,8-11,13,26H2,1H3,(H,27,29)
InChIKeyBSWBAZZTBUAYER-UHFFFAOYSA-N
XLogP3.75
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-amino-3-methoxy-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopentane-1-carboxamide
CID 87436147
1-N'-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1,1-dicarboxamide
CID 68725061
[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamic acid
CID 66789606
methyl 4-[[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]amino]-4-oxobutanoate
CID 66792611
[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]thian-4-yl]carbamic acid
CID 67534795
1-[3-(dimethylamino)propanoylamino]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 25231369
6-methoxy-N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]cyclopropyl]pyridine-2-carboxamide
CID 58487779
N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]pyrimidine-5-carboxamide
CID 70846528
N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]cyclopropane-1-carboxamide
CID 58487837
1-[2-(6-chloro-2-pyridinyl)-2-oxoethyl]-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 58487769
N-[4-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]oxan-4-yl]-2,4-dioxo-1H-pyrimidine-5-carboxamide
CID 46911668
pyrimidin-5-yl N-[1-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methylcarbamoyl]-3-oxocyclobutyl]carbamate
CID 67534570

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-hydroxy-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-amino-4-hydroxy-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclohexane-1-carboxamide (CID 87436410) is 1-amino-4-hydroxy-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-amino-4-hydroxy-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-amino-4-hydroxy-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclohexane-1-carboxamide is COc1ccc(Oc2ccc(CNC(=O)C3(N)CCC(O)CC3)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 1-amino-4-hydroxy-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclohexane-1-carboxamide?
The InChIKey is BSWBAZZTBUAYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N2O4/c1-30-17-6-7-19(18(12-17)22(23,24)25)31-16-4-2-14(3-5-16)13-27-20(29)21(26)10-8-15(28)9-11-21/h2-7,12,15,28H,8-11,13,26H2,1H3,(H,27,29).
What are the key properties of 1-amino-4-hydroxy-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclohexane-1-carboxamide?
1-amino-4-hydroxy-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclohexane-1-carboxamide has a molecular weight of 438.45 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-hydroxy-N-[[4-[4-methoxy-2-(trifluoromethyl)phenoxy]phenyl]methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 87436410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).