N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[piperidin-4-ylmethyl(prop-1-en-2-yl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide

C25H36F2N4O — CID 123309000

IUPACN-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[piperidin-4-ylmethyl(prop-1-en-2-yl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
SMILESC=C(C)N(C=c1c(C)c(C(=O)NCCN2CCC(F)(F)C2)ccc1=C)CC1CCNCC1
InChIInChI=1S/C25H36F2N4O/c1-18(2)31(15-21-7-10-28-11-8-21)16-23-19(3)5-6-22(20(23)4)24(32)29-12-14-30-13-9-25(26,27)17-30/h5-6,16,21,28H,1,3,7-15,17H2,2,4H3,(H,29,32)
InChIKeyBBOYJMUKQUGYCC-UHFFFAOYSA-N
MW446.59 g/mol
LogP2.05
Rot. Bonds8

About N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[piperidin-4-ylmethyl(prop-1-en-2-yl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide

N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[piperidin-4-ylmethyl(prop-1-en-2-yl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide (PubChem CID 123309000) has the molecular formula C25H36F2N4O and a molecular weight of 446.59 g/mol. Its IUPAC name is N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[piperidin-4-ylmethyl(prop-1-en-2-yl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound NameN-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[piperidin-4-ylmethyl(prop-1-en-2-yl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
PubChem CID123309000
Molecular FormulaC25H36F2N4O
Molecular Weight446.59 g/mol
Exact Mass446.29
IUPAC NameN-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[piperidin-4-ylmethyl(prop-1-en-2-yl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide
SMILESC=C(C)N(C=c1c(C)c(C(=O)NCCN2CCC(F)(F)C2)ccc1=C)CC1CCNCC1
InChIInChI=1S/C25H36F2N4O/c1-18(2)31(15-21-7-10-28-11-8-21)16-23-19(3)5-6-22(20(23)4)24(32)29-12-14-30-13-9-25(26,27)17-30/h5-6,16,21,28H,1,3,7-15,17H2,2,4H3,(H,29,32)
InChIKeyBBOYJMUKQUGYCC-UHFFFAOYSA-N
XLogP2.05
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[piperidin-4-ylmethyl(prop-1-en-2-yl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[piperidin-4-ylmethyl(prop-1-en-2-yl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide (CID 123309000) is N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[piperidin-4-ylmethyl(prop-1-en-2-yl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[piperidin-4-ylmethyl(prop-1-en-2-yl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[piperidin-4-ylmethyl(prop-1-en-2-yl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide is C=C(C)N(C=c1c(C)c(C(=O)NCCN2CCC(F)(F)C2)ccc1=C)CC1CCNCC1.
What is the InChIKey of N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[piperidin-4-ylmethyl(prop-1-en-2-yl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is BBOYJMUKQUGYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2N4O/c1-18(2)31(15-21-7-10-28-11-8-21)16-23-19(3)5-6-22(20(23)4)24(32)29-12-14-30-13-9-25(26,27)17-30/h5-6,16,21,28H,1,3,7-15,17H2,2,4H3,(H,29,32).
What are the key properties of N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[piperidin-4-ylmethyl(prop-1-en-2-yl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide?
N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[piperidin-4-ylmethyl(prop-1-en-2-yl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 446.59 g/mol, XLogP of 2.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-methyl-4-methylidene-3-[[piperidin-4-ylmethyl(prop-1-en-2-yl)amino]methylidene]cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 123309000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).