N-[3-[[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid

C31H32F3N5O3 — CID 44536796

IUPACN-[3-[[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(CN2CCCN(Cc3ncc[nH]3)CC2)c1)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N5O.C2HF3O2/c35-29(26-12-10-25(11-13-26)24-7-2-1-3-8-24)32-27-9-4-6-23(20-27)21-33-16-5-17-34(19-18-33)22-28-30-14-15-31-28;3-2(4,5)1(6)7/h1-4,6-15,20H,5,16-19,21-22H2,(H,30,31)(H,32,35);(H,6,7)
InChIKeyFBNNHPZGBUSRSL-UHFFFAOYSA-N
MW579.62 g/mol
LogP5.67
Rot. Bonds7

About N-[3-[[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid

N-[3-[[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid (PubChem CID 44536796) has the molecular formula C31H32F3N5O3 and a molecular weight of 579.62 g/mol. Its IUPAC name is N-[3-[[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3-[[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid
PubChem CID44536796
Molecular FormulaC31H32F3N5O3
Molecular Weight579.62 g/mol
Exact Mass579.25
IUPAC NameN-[3-[[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1cccc(CN2CCCN(Cc3ncc[nH]3)CC2)c1)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N5O.C2HF3O2/c35-29(26-12-10-25(11-13-26)24-7-2-1-3-8-24)32-27-9-4-6-23(20-27)21-33-16-5-17-34(19-18-33)22-28-30-14-15-31-28;3-2(4,5)1(6)7/h1-4,6-15,20H,5,16-19,21-22H2,(H,30,31)(H,32,35);(H,6,7)
InChIKeyFBNNHPZGBUSRSL-UHFFFAOYSA-N
XLogP5.67
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.62
LogP ≤ 55.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-dichloro-N-[3-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536762
N-[3-[[4-(1,3-benzodioxol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide
CID 44527529
3,4-dichloro-N-[3-[[4-(thiophen-3-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44527504
N-[3-[(4-pentyl-1,4-diazepan-1-yl)methyl]phenyl]naphthalene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 44536806
3,4-dichloro-N-[3-[[4-(cyclopropylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536756
4-fluoro-N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45481314
N-(3,4-difluorophenyl)-4-[[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]benzamide;2,2,2-trifluoroacetic acid
CID 44529982
N-[4-[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 45480770
3-chloro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44524370
N-[4-[[3-(piperidin-1-ylmethyl)phenyl]carbamoyl]phenyl]pyridine-2-carboxamide
CID 71893305
3-ethoxy-N-[3-[[4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-1-yl]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 44536820
4-fluoro-N-[3-[4-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]phenyl]benzamide
CID 44524357

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3-[[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid (CID 44536796) is N-[3-[[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3-[[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3-[[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid is O=C(Nc1cccc(CN2CCCN(Cc3ncc[nH]3)CC2)c1)c1ccc(-c2ccccc2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3-[[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid?
The InChIKey is FBNNHPZGBUSRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O.C2HF3O2/c35-29(26-12-10-25(11-13-26)24-7-2-1-3-8-24)32-27-9-4-6-23(20-27)21-33-16-5-17-34(19-18-33)22-28-30-14-15-31-28;3-2(4,5)1(6)7/h1-4,6-15,20H,5,16-19,21-22H2,(H,30,31)(H,32,35);(H,6,7).
What are the key properties of N-[3-[[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid?
N-[3-[[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid has a molecular weight of 579.62 g/mol, XLogP of 5.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methyl]phenyl]-4-phenylbenzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44536796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).