2,2-difluoro-5-[3-(4-fluorophenyl)-10-methyl-8-(4-phenylpiperidine-1-carbonyl)-1,4-diazecin-2-yl]pentanoic acid

C32H32F3N3O3 — CID 129209986

IUPAC2,2-difluoro-5-[3-(4-fluorophenyl)-10-methyl-8-(4-phenylpiperidine-1-carbonyl)-1,4-diazecin-2-yl]pentanoic acid
SMILESCc1cc(C(=O)N2CCC(c3ccccc3)CC2)cccnc(-c2ccc(F)cc2)c(CCCC(F)(F)C(=O)O)n1
InChIInChI=1S/C32H32F3N3O3/c1-22-21-26(30(39)38-19-15-24(16-20-38)23-7-3-2-4-8-23)9-6-18-36-29(25-11-13-27(33)14-12-25)28(37-22)10-5-17-32(34,35)31(40)41/h2-4,6-9,11-14,18,21,24H,5,10,15-17,19-20H2,1H3,(H,40,41)/b9-6-,18-6+,22-21+,26-9+,26-21+,29-28-,36-18+,36-29-,37-22+,37-28-
InChIKeySKAWPCSACTZSLL-QEIAORFKSA-N
MW563.62 g/mol
LogP6.78
Rot. Bonds8

About 2,2-difluoro-5-[3-(4-fluorophenyl)-10-methyl-8-(4-phenylpiperidine-1-carbonyl)-1,4-diazecin-2-yl]pentanoic acid

2,2-difluoro-5-[3-(4-fluorophenyl)-10-methyl-8-(4-phenylpiperidine-1-carbonyl)-1,4-diazecin-2-yl]pentanoic acid (PubChem CID 129209986) has the molecular formula C32H32F3N3O3 and a molecular weight of 563.62 g/mol. Its IUPAC name is 2,2-difluoro-5-[3-(4-fluorophenyl)-10-methyl-8-(4-phenylpiperidine-1-carbonyl)-1,4-diazecin-2-yl]pentanoic acid.

Molecular Properties

Compound Name2,2-difluoro-5-[3-(4-fluorophenyl)-10-methyl-8-(4-phenylpiperidine-1-carbonyl)-1,4-diazecin-2-yl]pentanoic acid
PubChem CID129209986
Molecular FormulaC32H32F3N3O3
Molecular Weight563.62 g/mol
Exact Mass563.24
IUPAC Name2,2-difluoro-5-[3-(4-fluorophenyl)-10-methyl-8-(4-phenylpiperidine-1-carbonyl)-1,4-diazecin-2-yl]pentanoic acid
SMILESCc1cc(C(=O)N2CCC(c3ccccc3)CC2)cccnc(-c2ccc(F)cc2)c(CCCC(F)(F)C(=O)O)n1
InChIInChI=1S/C32H32F3N3O3/c1-22-21-26(30(39)38-19-15-24(16-20-38)23-7-3-2-4-8-23)9-6-18-36-29(25-11-13-27(33)14-12-25)28(37-22)10-5-17-32(34,35)31(40)41/h2-4,6-9,11-14,18,21,24H,5,10,15-17,19-20H2,1H3,(H,40,41)/b9-6-,18-6+,22-21+,26-9+,26-21+,29-28-,36-18+,36-29-,37-22+,37-28-
InChIKeySKAWPCSACTZSLL-QEIAORFKSA-N
XLogP6.78
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.62
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-5-[3-(4-fluorophenyl)-10-methyl-8-(4-phenylpiperidine-1-carbonyl)-1,4-diazecin-2-yl]pentanoic acid?
The IUPAC name of 2,2-difluoro-5-[3-(4-fluorophenyl)-10-methyl-8-(4-phenylpiperidine-1-carbonyl)-1,4-diazecin-2-yl]pentanoic acid (CID 129209986) is 2,2-difluoro-5-[3-(4-fluorophenyl)-10-methyl-8-(4-phenylpiperidine-1-carbonyl)-1,4-diazecin-2-yl]pentanoic acid.
What is the SMILES notation for 2,2-difluoro-5-[3-(4-fluorophenyl)-10-methyl-8-(4-phenylpiperidine-1-carbonyl)-1,4-diazecin-2-yl]pentanoic acid?
The canonical SMILES for 2,2-difluoro-5-[3-(4-fluorophenyl)-10-methyl-8-(4-phenylpiperidine-1-carbonyl)-1,4-diazecin-2-yl]pentanoic acid is Cc1cc(C(=O)N2CCC(c3ccccc3)CC2)cccnc(-c2ccc(F)cc2)c(CCCC(F)(F)C(=O)O)n1.
What is the InChIKey of 2,2-difluoro-5-[3-(4-fluorophenyl)-10-methyl-8-(4-phenylpiperidine-1-carbonyl)-1,4-diazecin-2-yl]pentanoic acid?
The InChIKey is SKAWPCSACTZSLL-QEIAORFKSA-N. The full InChI is InChI=1S/C32H32F3N3O3/c1-22-21-26(30(39)38-19-15-24(16-20-38)23-7-3-2-4-8-23)9-6-18-36-29(25-11-13-27(33)14-12-25)28(37-22)10-5-17-32(34,35)31(40)41/h2-4,6-9,11-14,18,21,24H,5,10,15-17,19-20H2,1H3,(H,40,41)/b9-6-,18-6+,22-21+,26-9+,26-21+,29-28-,36-18+,36-29-,37-22+,37-28-.
What are the key properties of 2,2-difluoro-5-[3-(4-fluorophenyl)-10-methyl-8-(4-phenylpiperidine-1-carbonyl)-1,4-diazecin-2-yl]pentanoic acid?
2,2-difluoro-5-[3-(4-fluorophenyl)-10-methyl-8-(4-phenylpiperidine-1-carbonyl)-1,4-diazecin-2-yl]pentanoic acid has a molecular weight of 563.62 g/mol, XLogP of 6.78, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-5-[3-(4-fluorophenyl)-10-methyl-8-(4-phenylpiperidine-1-carbonyl)-1,4-diazecin-2-yl]pentanoic acid is sourced from PubChem (CID 129209986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).