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

C29H32F3N5O3 — CID 118304083

IUPAC3-[(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
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cccc([C@@H]2C[C@H]2NCC2CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31N5O.C2HF3O2/c33-27(21-8-4-6-19(14-21)23-16-24(23)28-17-18-11-12-18)29-22-9-5-7-20(15-22)26-31-30-25-10-2-1-3-13-32(25)26;3-2(4,5)1(6)7/h4-9,14-15,18,23-24,28H,1-3,10-13,16-17H2,(H,29,33);(H,6,7)/t23-,24+;/m0./s1
InChIKeyIBZPJFBCYWYNER-KZDWWKKTSA-N
MW555.60 g/mol
LogP5.41
Rot. Bonds7

About 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

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 (PubChem CID 118304083) has the molecular formula C29H32F3N5O3 and a molecular weight of 555.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID118304083
Molecular FormulaC29H32F3N5O3
Molecular Weight555.60 g/mol
Exact Mass555.25
IUPAC Name3-[(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
SMILESO=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cccc([C@@H]2C[C@H]2NCC2CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31N5O.C2HF3O2/c33-27(21-8-4-6-19(14-21)23-16-24(23)28-17-18-11-12-18)29-22-9-5-7-20(15-22)26-31-30-25-10-2-1-3-13-32(25)26;3-2(4,5)1(6)7/h4-9,14-15,18,23-24,28H,1-3,10-13,16-17H2,(H,29,33);(H,6,7)/t23-,24+;/m0./s1
InChIKeyIBZPJFBCYWYNER-KZDWWKKTSA-N
XLogP5.41
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.60
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7761249
3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[6-(4-fluorophenoxy)-3-pyridinyl]benzamide;bis(2,2,2-trifluoroacetic acid)
CID 118304774
4-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 119680951
3,5-dichloro-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 18289911
N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(dimethylamino)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 90214001
4-ethyl-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889057
3-acetamido-N-[4-(5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocin-3-yl)phenyl]benzamide
CID 25497867
4-acetamido-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 41489293
3-methoxy-4-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 9087538
4-chloro-N-[3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)phenyl]benzamide
CID 91889079
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]acetamide
CID 34855811
3-[2-(cyclopropylmethylamino)cyclopropyl]-N-(3,3-difluorocyclobutyl)benzamide;2,2,2-trifluoroacetic acid
CID 118304417

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(Nc1cccc(-c2nnc3n2CCCCC3)c1)c1cccc([C@@H]2C[C@H]2NCC2CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is IBZPJFBCYWYNER-KZDWWKKTSA-N. The full InChI is InChI=1S/C27H31N5O.C2HF3O2/c33-27(21-8-4-6-19(14-21)23-16-24(23)28-17-18-11-12-18)29-22-9-5-7-20(15-22)26-31-30-25-10-2-1-3-13-32(25)26;3-2(4,5)1(6)7/h4-9,14-15,18,23-24,28H,1-3,10-13,16-17H2,(H,29,33);(H,6,7)/t23-,24+;/m0./s1.
What are the key properties of 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?
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 has a molecular weight of 555.60 g/mol, XLogP of 5.41, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118304083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).