[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone

C35H37F8N5O2 — CID 10395048

IUPAC[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccc(F)c(F)c4)C3)CC2)C1
InChIInChI=1S/C35H37F8N5O2/c1-44-8-2-3-31(44)33(50)47-9-6-27(21-47)46-13-11-45(12-14-46)26-7-10-48(28(20-26)15-22-4-5-29(36)30(37)16-22)32(49)23-17-24(34(38,39)40)19-25(18-23)35(41,42)43/h2-5,8,16-19,26-28H,6-7,9-15,20-21H2,1H3
InChIKeyZWNONVTZPNEWPM-UHFFFAOYSA-N
MW711.70 g/mol
LogP6.09
Rot. Bonds6

About [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone

[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone (PubChem CID 10395048) has the molecular formula C35H37F8N5O2 and a molecular weight of 711.70 g/mol. Its IUPAC name is [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
PubChem CID10395048
Molecular FormulaC35H37F8N5O2
Molecular Weight711.70 g/mol
Exact Mass711.28
IUPAC Name[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone
SMILESCn1cccc1C(=O)N1CCC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccc(F)c(F)c4)C3)CC2)C1
InChIInChI=1S/C35H37F8N5O2/c1-44-8-2-3-31(44)33(50)47-9-6-27(21-47)46-13-11-45(12-14-46)26-7-10-48(28(20-26)15-22-4-5-29(36)30(37)16-22)32(49)23-17-24(34(38,39)40)19-25(18-23)35(41,42)43/h2-5,8,16-19,26-28H,6-7,9-15,20-21H2,1H3
InChIKeyZWNONVTZPNEWPM-UHFFFAOYSA-N
XLogP6.09
TPSA52.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.70
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The IUPAC name of [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone (CID 10395048) is [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone is Cn1cccc1C(=O)N1CCC(N2CCN(C3CCN(C(=O)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)C(Cc4ccc(F)c(F)c4)C3)CC2)C1.
What is the InChIKey of [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
The InChIKey is ZWNONVTZPNEWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F8N5O2/c1-44-8-2-3-31(44)33(50)47-9-6-27(21-47)46-13-11-45(12-14-46)26-7-10-48(28(20-26)15-22-4-5-29(36)30(37)16-22)32(49)23-17-24(34(38,39)40)19-25(18-23)35(41,42)43/h2-5,8,16-19,26-28H,6-7,9-15,20-21H2,1H3.
What are the key properties of [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone?
[3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone has a molecular weight of 711.70 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[1-[3,5-bis(trifluoromethyl)benzoyl]-2-[(3,4-difluorophenyl)methyl]piperidin-4-yl]piperazin-1-yl]pyrrolidin-1-yl]-(1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 10395048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).