N-(3-fluorophenyl)-3-[(R)-[(2S,5R)-4-(3-fluoropropyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide

C30H35F2N3O2 — CID 10255673

IUPACN-(3-fluorophenyl)-3-[(R)-[(2S,5R)-4-(3-fluoropropyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide
SMILESC[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)[C@@H](C)CN1CCCF
InChIInChI=1S/C30H35F2N3O2/c1-21-20-35(22(2)19-34(21)15-7-14-31)29(24-9-5-13-28(36)17-24)23-8-4-10-25(16-23)30(37)33(3)27-12-6-11-26(32)18-27/h4-6,8-13,16-18,21-22,29,36H,7,14-15,19-20H2,1-3H3/t21-,22+,29-/m1/s1
InChIKeyIKCTYQWMQBZRNW-UETOGOEVSA-N
MW507.63 g/mol
LogP5.65
Rot. Bonds8

About N-(3-fluorophenyl)-3-[(R)-[(2S,5R)-4-(3-fluoropropyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide

N-(3-fluorophenyl)-3-[(R)-[(2S,5R)-4-(3-fluoropropyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide (PubChem CID 10255673) has the molecular formula C30H35F2N3O2 and a molecular weight of 507.63 g/mol. Its IUPAC name is N-(3-fluorophenyl)-3-[(R)-[(2S,5R)-4-(3-fluoropropyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-3-[(R)-[(2S,5R)-4-(3-fluoropropyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide
PubChem CID10255673
Molecular FormulaC30H35F2N3O2
Molecular Weight507.63 g/mol
Exact Mass507.27
IUPAC NameN-(3-fluorophenyl)-3-[(R)-[(2S,5R)-4-(3-fluoropropyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide
SMILESC[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)[C@@H](C)CN1CCCF
InChIInChI=1S/C30H35F2N3O2/c1-21-20-35(22(2)19-34(21)15-7-14-31)29(24-9-5-13-28(36)17-24)23-8-4-10-25(16-23)30(37)33(3)27-12-6-11-26(32)18-27/h4-6,8-13,16-18,21-22,29,36H,7,14-15,19-20H2,1-3H3/t21-,22+,29-/m1/s1
InChIKeyIKCTYQWMQBZRNW-UETOGOEVSA-N
XLogP5.65
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(S)-[(2S,5R)-4-benzyl-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-(3-fluorophenyl)-N-methylbenzamide
CID 159128336
[3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-[3-[(3-fluorophenyl)-methylcarbamoyl]phenyl]methyl]phenyl] dihydrogen phosphate
CID 22865168
[3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-[3-[(3-fluorophenyl)-methylcarbamoyl]phenyl]methyl]phenyl] dihydrogen phosphate
CID 67729090
3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-methylbenzamide
CID 56982920
2-[[3-[[(2R,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoyl]-methylamino]acetic acid
CID 68701330
3-[[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide
CID 67729094
N,N-diethyl-4-[(R)-[(2S,5R)-4-[(3-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 10278822
3-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N-ethyl-N-phenylbenzamide
CID 21480426
4-[[(2R,5R)-2,5-dimethyl-4-propylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide
CID 71171856
2-[(R)-[(2S,5S)-2,5-dimethyl-4-pentylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-ethyl-N-methylbenzamide
CID 70290065
3-[(R)-[(2S,5R)-2,5-dimethyl-4-prop-2-enylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzoic acid
CID 10237363
N,N-diethyl-4-[[4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]benzamide
CID 21025822

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-3-[(R)-[(2S,5R)-4-(3-fluoropropyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide?
The IUPAC name of N-(3-fluorophenyl)-3-[(R)-[(2S,5R)-4-(3-fluoropropyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide (CID 10255673) is N-(3-fluorophenyl)-3-[(R)-[(2S,5R)-4-(3-fluoropropyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide.
What is the SMILES notation for N-(3-fluorophenyl)-3-[(R)-[(2S,5R)-4-(3-fluoropropyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide?
The canonical SMILES for N-(3-fluorophenyl)-3-[(R)-[(2S,5R)-4-(3-fluoropropyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide is C[C@@H]1CN([C@@H](c2cccc(O)c2)c2cccc(C(=O)N(C)c3cccc(F)c3)c2)[C@@H](C)CN1CCCF.
What is the InChIKey of N-(3-fluorophenyl)-3-[(R)-[(2S,5R)-4-(3-fluoropropyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide?
The InChIKey is IKCTYQWMQBZRNW-UETOGOEVSA-N. The full InChI is InChI=1S/C30H35F2N3O2/c1-21-20-35(22(2)19-34(21)15-7-14-31)29(24-9-5-13-28(36)17-24)23-8-4-10-25(16-23)30(37)33(3)27-12-6-11-26(32)18-27/h4-6,8-13,16-18,21-22,29,36H,7,14-15,19-20H2,1-3H3/t21-,22+,29-/m1/s1.
What are the key properties of N-(3-fluorophenyl)-3-[(R)-[(2S,5R)-4-(3-fluoropropyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide?
N-(3-fluorophenyl)-3-[(R)-[(2S,5R)-4-(3-fluoropropyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide has a molecular weight of 507.63 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-3-[(R)-[(2S,5R)-4-(3-fluoropropyl)-2,5-dimethylpiperazin-1-yl]-(3-hydroxyphenyl)methyl]-N-methylbenzamide is sourced from PubChem (CID 10255673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).