N-[2-(3,4-difluorophenyl)ethyl]-4-(1H-indole-2-carbonyl)piperazine-1-carboxamide

C22H22F2N4O2 — CID 166218326

IUPACN-[2-(3,4-difluorophenyl)ethyl]-4-(1H-indole-2-carbonyl)piperazine-1-carboxamide
SMILESO=C(NCCc1ccc(F)c(F)c1)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H22F2N4O2/c23-17-6-5-15(13-18(17)24)7-8-25-22(30)28-11-9-27(10-12-28)21(29)20-14-16-3-1-2-4-19(16)26-20/h1-6,13-14,26H,7-12H2,(H,25,30)
InChIKeyNZUYNPBQNWZSES-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.16
Rot. Bonds4

About N-[2-(3,4-difluorophenyl)ethyl]-4-(1H-indole-2-carbonyl)piperazine-1-carboxamide

N-[2-(3,4-difluorophenyl)ethyl]-4-(1H-indole-2-carbonyl)piperazine-1-carboxamide (PubChem CID 166218326) has the molecular formula C22H22F2N4O2 and a molecular weight of 412.44 g/mol. Its IUPAC name is N-[2-(3,4-difluorophenyl)ethyl]-4-(1H-indole-2-carbonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,4-difluorophenyl)ethyl]-4-(1H-indole-2-carbonyl)piperazine-1-carboxamide
PubChem CID166218326
Molecular FormulaC22H22F2N4O2
Molecular Weight412.44 g/mol
Exact Mass412.17
IUPAC NameN-[2-(3,4-difluorophenyl)ethyl]-4-(1H-indole-2-carbonyl)piperazine-1-carboxamide
SMILESO=C(NCCc1ccc(F)c(F)c1)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIInChI=1S/C22H22F2N4O2/c23-17-6-5-15(13-18(17)24)7-8-25-22(30)28-11-9-27(10-12-28)21(29)20-14-16-3-1-2-4-19(16)26-20/h1-6,13-14,26H,7-12H2,(H,25,30)
InChIKeyNZUYNPBQNWZSES-UHFFFAOYSA-N
XLogP3.16
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-difluorophenyl)ethyl]-4-(1H-indole-2-carbonyl)piperazine-1-carboxamide?
The IUPAC name of N-[2-(3,4-difluorophenyl)ethyl]-4-(1H-indole-2-carbonyl)piperazine-1-carboxamide (CID 166218326) is N-[2-(3,4-difluorophenyl)ethyl]-4-(1H-indole-2-carbonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-[2-(3,4-difluorophenyl)ethyl]-4-(1H-indole-2-carbonyl)piperazine-1-carboxamide?
The canonical SMILES for N-[2-(3,4-difluorophenyl)ethyl]-4-(1H-indole-2-carbonyl)piperazine-1-carboxamide is O=C(NCCc1ccc(F)c(F)c1)N1CCN(C(=O)c2cc3ccccc3[nH]2)CC1.
What is the InChIKey of N-[2-(3,4-difluorophenyl)ethyl]-4-(1H-indole-2-carbonyl)piperazine-1-carboxamide?
The InChIKey is NZUYNPBQNWZSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N4O2/c23-17-6-5-15(13-18(17)24)7-8-25-22(30)28-11-9-27(10-12-28)21(29)20-14-16-3-1-2-4-19(16)26-20/h1-6,13-14,26H,7-12H2,(H,25,30).
What are the key properties of N-[2-(3,4-difluorophenyl)ethyl]-4-(1H-indole-2-carbonyl)piperazine-1-carboxamide?
N-[2-(3,4-difluorophenyl)ethyl]-4-(1H-indole-2-carbonyl)piperazine-1-carboxamide has a molecular weight of 412.44 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-difluorophenyl)ethyl]-4-(1H-indole-2-carbonyl)piperazine-1-carboxamide is sourced from PubChem (CID 166218326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).