N-[bis(4-fluorophenyl)methyl]-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperazin-1-yl]acetamide

C30H28F5N5O — CID 45267385

IUPACN-[bis(4-fluorophenyl)methyl]-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H28F5N5O/c31-25-6-1-22(2-7-25)29(23-3-8-26(32)9-4-23)37-28(41)20-39-15-13-38(14-16-39)18-21-11-12-40(19-21)27-10-5-24(17-36-27)30(33,34)35/h1-12,17,19,29H,13-16,18,20H2,(H,37,41)
InChIKeyLXGKPUINNMCWKV-UHFFFAOYSA-N
MW569.58 g/mol
LogP5.19
Rot. Bonds8

About N-[bis(4-fluorophenyl)methyl]-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperazin-1-yl]acetamide

N-[bis(4-fluorophenyl)methyl]-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperazin-1-yl]acetamide (PubChem CID 45267385) has the molecular formula C30H28F5N5O and a molecular weight of 569.58 g/mol. Its IUPAC name is N-[bis(4-fluorophenyl)methyl]-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[bis(4-fluorophenyl)methyl]-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperazin-1-yl]acetamide
PubChem CID45267385
Molecular FormulaC30H28F5N5O
Molecular Weight569.58 g/mol
Exact Mass569.22
IUPAC NameN-[bis(4-fluorophenyl)methyl]-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C30H28F5N5O/c31-25-6-1-22(2-7-25)29(23-3-8-26(32)9-4-23)37-28(41)20-39-15-13-38(14-16-39)18-21-11-12-40(19-21)27-10-5-24(17-36-27)30(33,34)35/h1-12,17,19,29H,13-16,18,20H2,(H,37,41)
InChIKeyLXGKPUINNMCWKV-UHFFFAOYSA-N
XLogP5.19
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.58
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[bis(4-fluorophenyl)methyl]-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[bis(4-fluorophenyl)methyl]-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperazin-1-yl]acetamide (CID 45267385) is N-[bis(4-fluorophenyl)methyl]-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[bis(4-fluorophenyl)methyl]-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[bis(4-fluorophenyl)methyl]-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperazin-1-yl]acetamide is O=C(CN1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of N-[bis(4-fluorophenyl)methyl]-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperazin-1-yl]acetamide?
The InChIKey is LXGKPUINNMCWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F5N5O/c31-25-6-1-22(2-7-25)29(23-3-8-26(32)9-4-23)37-28(41)20-39-15-13-38(14-16-39)18-21-11-12-40(19-21)27-10-5-24(17-36-27)30(33,34)35/h1-12,17,19,29H,13-16,18,20H2,(H,37,41).
What are the key properties of N-[bis(4-fluorophenyl)methyl]-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperazin-1-yl]acetamide?
N-[bis(4-fluorophenyl)methyl]-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperazin-1-yl]acetamide has a molecular weight of 569.58 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[bis(4-fluorophenyl)methyl]-2-[4-[[1-[5-(trifluoromethyl)-2-pyridinyl]pyrrol-3-yl]methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 45267385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).