N-formyl-4-[3-methylidene-6-[4-[4-[4-[1-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]butyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide

C44H54F3N5O2 — CID 168992801

IUPACN-formyl-4-[3-methylidene-6-[4-[4-[4-[1-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]butyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide
SMILESC=C(C)c1ccc(N2CCC(c3ccc(CCCCN4CCN(c5ccc6c(c5)CN(C(C)CCC(=O)NC=O)C6=C)CC4)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C44H54F3N5O2/c1-31(2)40-15-13-39(28-42(40)44(45,46)47)50-21-18-36(19-22-50)35-11-9-34(10-12-35)7-5-6-20-49-23-25-51(26-24-49)38-14-16-41-33(4)52(29-37(41)27-38)32(3)8-17-43(54)48-30-53/h9-16,27-28,30,32,36H,1,4-8,17-26,29H2,2-3H3,(H,48,53,54)
InChIKeyLSQYBSYZITVWBD-UHFFFAOYSA-N
MW741.94 g/mol
LogP8.49
Rot. Bonds14

About N-formyl-4-[3-methylidene-6-[4-[4-[4-[1-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]butyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide

N-formyl-4-[3-methylidene-6-[4-[4-[4-[1-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]butyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide (PubChem CID 168992801) has the molecular formula C44H54F3N5O2 and a molecular weight of 741.94 g/mol. Its IUPAC name is N-formyl-4-[3-methylidene-6-[4-[4-[4-[1-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]butyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide.

Molecular Properties

Compound NameN-formyl-4-[3-methylidene-6-[4-[4-[4-[1-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]butyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide
PubChem CID168992801
Molecular FormulaC44H54F3N5O2
Molecular Weight741.94 g/mol
Exact Mass741.42
IUPAC NameN-formyl-4-[3-methylidene-6-[4-[4-[4-[1-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]butyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide
SMILESC=C(C)c1ccc(N2CCC(c3ccc(CCCCN4CCN(c5ccc6c(c5)CN(C(C)CCC(=O)NC=O)C6=C)CC4)cc3)CC2)cc1C(F)(F)F
InChIInChI=1S/C44H54F3N5O2/c1-31(2)40-15-13-39(28-42(40)44(45,46)47)50-21-18-36(19-22-50)35-11-9-34(10-12-35)7-5-6-20-49-23-25-51(26-24-49)38-14-16-41-33(4)52(29-37(41)27-38)32(3)8-17-43(54)48-30-53/h9-16,27-28,30,32,36H,1,4-8,17-26,29H2,2-3H3,(H,48,53,54)
InChIKeyLSQYBSYZITVWBD-UHFFFAOYSA-N
XLogP8.49
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.94
LogP ≤ 58.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-formyl-4-[3-methylidene-6-[4-[4-[4-[1-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]butyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide?
The IUPAC name of N-formyl-4-[3-methylidene-6-[4-[4-[4-[1-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]butyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide (CID 168992801) is N-formyl-4-[3-methylidene-6-[4-[4-[4-[1-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]butyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide.
What is the SMILES notation for N-formyl-4-[3-methylidene-6-[4-[4-[4-[1-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]butyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide?
The canonical SMILES for N-formyl-4-[3-methylidene-6-[4-[4-[4-[1-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]butyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide is C=C(C)c1ccc(N2CCC(c3ccc(CCCCN4CCN(c5ccc6c(c5)CN(C(C)CCC(=O)NC=O)C6=C)CC4)cc3)CC2)cc1C(F)(F)F.
What is the InChIKey of N-formyl-4-[3-methylidene-6-[4-[4-[4-[1-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]butyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide?
The InChIKey is LSQYBSYZITVWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54F3N5O2/c1-31(2)40-15-13-39(28-42(40)44(45,46)47)50-21-18-36(19-22-50)35-11-9-34(10-12-35)7-5-6-20-49-23-25-51(26-24-49)38-14-16-41-33(4)52(29-37(41)27-38)32(3)8-17-43(54)48-30-53/h9-16,27-28,30,32,36H,1,4-8,17-26,29H2,2-3H3,(H,48,53,54).
What are the key properties of N-formyl-4-[3-methylidene-6-[4-[4-[4-[1-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]butyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide?
N-formyl-4-[3-methylidene-6-[4-[4-[4-[1-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]butyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide has a molecular weight of 741.94 g/mol, XLogP of 8.49, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-formyl-4-[3-methylidene-6-[4-[4-[4-[1-[4-prop-1-en-2-yl-3-(trifluoromethyl)phenyl]piperidin-4-yl]phenyl]butyl]piperazin-1-yl]-1H-isoindol-2-yl]pentanamide is sourced from PubChem (CID 168992801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).