N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperazine-1-carboxamide

C27H31FN4O2 — CID 155379273

IUPACN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperazine-1-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)N4CCNCC4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C27H31FN4O2/c1-17-20(19-14-24(28)23(16-29)26(15-19)34-3)6-4-7-21(17)22-8-5-9-25(18(22)2)31-27(33)32-12-10-30-11-13-32/h4-9,14-15,30H,10-13,16,29H2,1-3H3,(H,31,33)
InChIKeyRWMZTDJVIJERMF-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.68
Rot. Bonds5

About N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperazine-1-carboxamide

N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperazine-1-carboxamide (PubChem CID 155379273) has the molecular formula C27H31FN4O2 and a molecular weight of 462.57 g/mol. Its IUPAC name is N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperazine-1-carboxamide
PubChem CID155379273
Molecular FormulaC27H31FN4O2
Molecular Weight462.57 g/mol
Exact Mass462.24
IUPAC NameN-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperazine-1-carboxamide
SMILESCOc1cc(-c2cccc(-c3cccc(NC(=O)N4CCNCC4)c3C)c2C)cc(F)c1CN
InChIInChI=1S/C27H31FN4O2/c1-17-20(19-14-24(28)23(16-29)26(15-19)34-3)6-4-7-21(17)22-8-5-9-25(18(22)2)31-27(33)32-12-10-30-11-13-32/h4-9,14-15,30H,10-13,16,29H2,1-3H3,(H,31,33)
InChIKeyRWMZTDJVIJERMF-UHFFFAOYSA-N
XLogP4.68
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperazine-1-carboxamide?
The IUPAC name of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperazine-1-carboxamide (CID 155379273) is N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperazine-1-carboxamide?
The canonical SMILES for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperazine-1-carboxamide is COc1cc(-c2cccc(-c3cccc(NC(=O)N4CCNCC4)c3C)c2C)cc(F)c1CN.
What is the InChIKey of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperazine-1-carboxamide?
The InChIKey is RWMZTDJVIJERMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O2/c1-17-20(19-14-24(28)23(16-29)26(15-19)34-3)6-4-7-21(17)22-8-5-9-25(18(22)2)31-27(33)32-12-10-30-11-13-32/h4-9,14-15,30H,10-13,16,29H2,1-3H3,(H,31,33).
What are the key properties of N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperazine-1-carboxamide?
N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperazine-1-carboxamide has a molecular weight of 462.57 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-[4-(aminomethyl)-3-fluoro-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]piperazine-1-carboxamide is sourced from PubChem (CID 155379273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).