3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)

C29H26F7N3O6 — CID 118304774

IUPAC3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)nc1)c1cccc(C2CC2NCC2CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24FN3O2.2C2HF3O2/c26-19-6-9-21(10-7-19)31-24-11-8-20(15-28-24)29-25(30)18-3-1-2-17(12-18)22-13-23(22)27-14-16-4-5-16;2*3-2(4,5)1(6)7/h1-3,6-12,15-16,22-23,27H,4-5,13-14H2,(H,29,30);2*(H,6,7)
InChIKeyKEAHTVKYVQWHLZ-UHFFFAOYSA-N
MW645.53 g/mol
LogP6.39
Rot. Bonds8

About 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)

3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118304774) has the molecular formula C29H26F7N3O6 and a molecular weight of 645.53 g/mol. Its IUPAC name is 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID118304774
Molecular FormulaC29H26F7N3O6
Molecular Weight645.53 g/mol
Exact Mass645.17
IUPAC Name3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccc(Oc2ccc(F)cc2)nc1)c1cccc(C2CC2NCC2CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C25H24FN3O2.2C2HF3O2/c26-19-6-9-21(10-7-19)31-24-11-8-20(15-28-24)29-25(30)18-3-1-2-17(12-18)22-13-23(22)27-14-16-4-5-16;2*3-2(4,5)1(6)7/h1-3,6-12,15-16,22-23,27H,4-5,13-14H2,(H,29,30);2*(H,6,7)
InChIKeyKEAHTVKYVQWHLZ-UHFFFAOYSA-N
XLogP6.39
TPSA137.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.53
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(dimethylamino)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 90214001
3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 118304083
3-[2-(cyclopropylmethylamino)cyclopropyl]-N-(3,3-difluorocyclobutyl)benzamide;2,2,2-trifluoroacetic acid
CID 118304417
N-(1,3-benzothiazol-6-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide
CID 118305032
N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride
CID 118304511
3-(difluoromethoxy)-N-[6-(4-fluorophenoxy)-3-pyridinyl]benzamide
CID 55713821
3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride
CID 118304420
4-benzamido-N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]benzamide
CID 86729911
N-[4-[2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(dimethylamino)benzamide
CID 90214000
N-[6-(4-fluorophenoxy)-3-pyridinyl]cyclopropanecarboxamide
CID 117059029
N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-4-phenylmethoxybenzamide;hydrochloride
CID 90214183
N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(imidazol-1-ylmethyl)benzamide;hydrochloride
CID 90214167

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) (CID 118304774) is 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) is O=C(Nc1ccc(Oc2ccc(F)cc2)nc1)c1cccc(C2CC2NCC2CC2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KEAHTVKYVQWHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O2.2C2HF3O2/c26-19-6-9-21(10-7-19)31-24-11-8-20(15-28-24)29-25(30)18-3-1-2-17(12-18)22-13-23(22)27-14-16-4-5-16;2*3-2(4,5)1(6)7/h1-3,6-12,15-16,22-23,27H,4-5,13-14H2,(H,29,30);2*(H,6,7).
What are the key properties of 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)?
3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 645.53 g/mol, XLogP of 6.39, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118304774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).