1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid

C24H21F3N2O4 — CID 126566979

IUPAC1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(NCc3cccc(OC(F)(F)F)c3)nc2)cc1C1(C(=O)O)CC1
InChIInChI=1S/C24H21F3N2O4/c1-32-20-7-5-16(12-19(20)23(9-10-23)22(30)31)17-6-8-21(29-14-17)28-13-15-3-2-4-18(11-15)33-24(25,26)27/h2-8,11-12,14H,9-10,13H2,1H3,(H,28,29)(H,30,31)
InChIKeySFYDDHTUKYPJKQ-UHFFFAOYSA-N
MW458.44 g/mol
LogP5.38
Rot. Bonds8

About 1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid

1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 126566979) has the molecular formula C24H21F3N2O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is 1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID126566979
Molecular FormulaC24H21F3N2O4
Molecular Weight458.44 g/mol
Exact Mass458.15
IUPAC Name1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(-c2ccc(NCc3cccc(OC(F)(F)F)c3)nc2)cc1C1(C(=O)O)CC1
InChIInChI=1S/C24H21F3N2O4/c1-32-20-7-5-16(12-19(20)23(9-10-23)22(30)31)17-6-8-21(29-14-17)28-13-15-3-2-4-18(11-15)33-24(25,26)27/h2-8,11-12,14H,9-10,13H2,1H3,(H,28,29)(H,30,31)
InChIKeySFYDDHTUKYPJKQ-UHFFFAOYSA-N
XLogP5.38
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.44
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid (CID 126566979) is 1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid is COc1ccc(-c2ccc(NCc3cccc(OC(F)(F)F)c3)nc2)cc1C1(C(=O)O)CC1.
What is the InChIKey of 1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is SFYDDHTUKYPJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4/c1-32-20-7-5-16(12-19(20)23(9-10-23)22(30)31)17-6-8-21(29-14-17)28-13-15-3-2-4-18(11-15)33-24(25,26)27/h2-8,11-12,14H,9-10,13H2,1H3,(H,28,29)(H,30,31).
What are the key properties of 1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid?
1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 458.44 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methoxy-5-[6-[[3-(trifluoromethoxy)phenyl]methylamino]-3-pyridinyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 126566979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).