N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(dimethylamino)benzamide;bis(2,2,2-trifluoroacetic acid)

C26H29F6N3O5 — CID 90214001

About N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(dimethylamino)benzamide;bis(2,2,2-trifluoroacetic acid)

N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(dimethylamino)benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 90214001) has the molecular formula C26H29F6N3O5 and a molecular weight of 577.52 g/mol. Its IUPAC name is N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(dimethylamino)benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(dimethylamino)benzamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 90214001
• Molecular Formula: C26H29F6N3O5
• Molecular Weight: 577.52 g/mol
• Exact Mass: 577.20
• IUPAC Name: N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(dimethylamino)benzamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)c1cccc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H27N3O.2C2HF3O2/c1-25(2)19-5-3-4-17(12-19)22(26)24-18-10-8-16(9-11-18)20-13-21(20)23-14-15-6-7-15;2*3-2(4,5)1(6)7/h3-5,8-12,15,20-21,23H,6-7,13-14H2,1-2H3,(H,24,26);2*(H,6,7)/t20-,21+;;/m0../s1
• InChIKey: QKIMMCYRQJXBLQ-DDZPGPNZSA-N
• XLogP: 5.13
• TPSA: 118.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.52
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(dimethylamino)benzamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(dimethylamino)benzamide;bis(2,2,2-trifluoroacetic acid) (CID 90214001) is N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(dimethylamino)benzamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(dimethylamino)benzamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(dimethylamino)benzamide;bis(2,2,2-trifluoroacetic acid) is CN(C)c1cccc(C(=O)Nc2ccc([C@@H]3C[C@H]3NCC3CC3)cc2)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(dimethylamino)benzamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is QKIMMCYRQJXBLQ-DDZPGPNZSA-N. The full InChI is InChI=1S/C22H27N3O.2C2HF3O2/c1-25(2)19-5-3-4-17(12-19)22(26)24-18-10-8-16(9-11-18)20-13-21(20)23-14-15-6-7-15;2*3-2(4,5)1(6)7/h3-5,8-12,15,20-21,23H,6-7,13-14H2,1-2H3,(H,24,26);2*(H,6,7)/t20-,21+;;/m0../s1.

What are the key properties of N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(dimethylamino)benzamide;bis(2,2,2-trifluoroacetic acid)?

N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(dimethylamino)benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.52 g/mol, XLogP of 5.13, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]phenyl]-3-(dimethylamino)benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 90214001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).