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

C42H38F3N5O5 — CID 66587941

IUPAC3-[[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]methyl]benzoic acid
SMILESCN(Cc1cccc(C(=O)O)c1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C42H38F3N5O5/c1-49(26-28-9-5-12-32(20-28)41(54)55)40(53)31-11-7-10-29(22-31)39(52)48-36-15-14-34(50-18-3-2-4-19-50)24-35(36)37-23-30(16-17-46-37)38(51)47-25-27-8-6-13-33(21-27)42(43,44)45/h5-17,20-24H,2-4,18-19,25-26H2,1H3,(H,47,51)(H,48,52)(H,54,55)
InChIKeyQQRMEELHODMBAD-UHFFFAOYSA-N
MW749.79 g/mol
LogP7.91
Rot. Bonds11

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

3-[[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]methyl]benzoic acid (PubChem CID 66587941) has the molecular formula C42H38F3N5O5 and a molecular weight of 749.79 g/mol. Its IUPAC name is 3-[[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]methyl]benzoic acid
PubChem CID66587941
Molecular FormulaC42H38F3N5O5
Molecular Weight749.79 g/mol
Exact Mass749.28
IUPAC Name3-[[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]methyl]benzoic acid
SMILESCN(Cc1cccc(C(=O)O)c1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C42H38F3N5O5/c1-49(26-28-9-5-12-32(20-28)41(54)55)40(53)31-11-7-10-29(22-31)39(52)48-36-15-14-34(50-18-3-2-4-19-50)24-35(36)37-23-30(16-17-46-37)38(51)47-25-27-8-6-13-33(21-27)42(43,44)45/h5-17,20-24H,2-4,18-19,25-26H2,1H3,(H,47,51)(H,48,52)(H,54,55)
InChIKeyQQRMEELHODMBAD-UHFFFAOYSA-N
XLogP7.91
TPSA131.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.79
LogP ≤ 57.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]methyl]benzoic acid (CID 66587941) is 3-[[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]methyl]benzoic acid is CN(Cc1cccc(C(=O)O)c1)C(=O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1.
What is the InChIKey of 3-[[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]methyl]benzoic acid?
The InChIKey is QQRMEELHODMBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F3N5O5/c1-49(26-28-9-5-12-32(20-28)41(54)55)40(53)31-11-7-10-29(22-31)39(52)48-36-15-14-34(50-18-3-2-4-19-50)24-35(36)37-23-30(16-17-46-37)38(51)47-25-27-8-6-13-33(21-27)42(43,44)45/h5-17,20-24H,2-4,18-19,25-26H2,1H3,(H,47,51)(H,48,52)(H,54,55).
What are the key properties of 3-[[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]methyl]benzoic acid?
3-[[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]methyl]benzoic acid has a molecular weight of 749.79 g/mol, XLogP of 7.91, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl-[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 66587941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).