4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoic acid

C42H44F3N5O5 — CID 66588099

IUPAC4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoic acid
SMILESO=C(O)CCCC1CCN(C(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1
InChIInChI=1S/C42H44F3N5O5/c43-42(44,45)33-11-4-8-29(23-33)27-47-39(53)31-15-18-46-37(25-31)35-26-34(49-19-2-1-3-20-49)13-14-36(35)48-40(54)30-9-6-10-32(24-30)41(55)50-21-16-28(17-22-50)7-5-12-38(51)52/h4,6,8-11,13-15,18,23-26,28H,1-3,5,7,12,16-17,19-22,27H2,(H,47,53)(H,48,54)(H,51,52)
InChIKeyCRWALWNYFDSKLE-UHFFFAOYSA-N
MW755.84 g/mol
LogP8.05
Rot. Bonds12

About 4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoic acid

4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoic acid (PubChem CID 66588099) has the molecular formula C42H44F3N5O5 and a molecular weight of 755.84 g/mol. Its IUPAC name is 4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoic acid
PubChem CID66588099
Molecular FormulaC42H44F3N5O5
Molecular Weight755.84 g/mol
Exact Mass755.33
IUPAC Name4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoic acid
SMILESO=C(O)CCCC1CCN(C(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1
InChIInChI=1S/C42H44F3N5O5/c43-42(44,45)33-11-4-8-29(23-33)27-47-39(53)31-15-18-46-37(25-31)35-26-34(49-19-2-1-3-20-49)13-14-36(35)48-40(54)30-9-6-10-32(24-30)41(55)50-21-16-28(17-22-50)7-5-12-38(51)52/h4,6,8-11,13-15,18,23-26,28H,1-3,5,7,12,16-17,19-22,27H2,(H,47,53)(H,48,54)(H,51,52)
InChIKeyCRWALWNYFDSKLE-UHFFFAOYSA-N
XLogP8.05
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.84
LogP ≤ 58.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoic acid?
The IUPAC name of 4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoic acid (CID 66588099) is 4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoic acid.
What is the SMILES notation for 4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoic acid?
The canonical SMILES for 4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoic acid is O=C(O)CCCC1CCN(C(=O)c2cccc(C(=O)Nc3ccc(N4CCCCC4)cc3-c3cc(C(=O)NCc4cccc(C(F)(F)F)c4)ccn3)c2)CC1.
What is the InChIKey of 4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoic acid?
The InChIKey is CRWALWNYFDSKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F3N5O5/c43-42(44,45)33-11-4-8-29(23-33)27-47-39(53)31-15-18-46-37(25-31)35-26-34(49-19-2-1-3-20-49)13-14-36(35)48-40(54)30-9-6-10-32(24-30)41(55)50-21-16-28(17-22-50)7-5-12-38(51)52/h4,6,8-11,13-15,18,23-26,28H,1-3,5,7,12,16-17,19-22,27H2,(H,47,53)(H,48,54)(H,51,52).
What are the key properties of 4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoic acid?
4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoic acid has a molecular weight of 755.84 g/mol, XLogP of 8.05, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 66588099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).