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

C33H29F3N4O4 — CID 66586784

IUPAC3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C33H29F3N4O4/c34-33(35,36)25-9-4-6-21(16-25)20-38-30(41)23-12-13-37-29(18-23)27-19-26(40-14-2-1-3-15-40)10-11-28(27)39-31(42)22-7-5-8-24(17-22)32(43)44/h4-13,16-19H,1-3,14-15,20H2,(H,38,41)(H,39,42)(H,43,44)
InChIKeyDYHZREYIMCQEHX-UHFFFAOYSA-N
MW602.61 g/mol
LogP6.64
Rot. Bonds8

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

3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid (PubChem CID 66586784) has the molecular formula C33H29F3N4O4 and a molecular weight of 602.61 g/mol. Its IUPAC name is 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
PubChem CID66586784
Molecular FormulaC33H29F3N4O4
Molecular Weight602.61 g/mol
Exact Mass602.21
IUPAC Name3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(C(=O)NCc3cccc(C(F)(F)F)c3)ccn2)c1
InChIInChI=1S/C33H29F3N4O4/c34-33(35,36)25-9-4-6-21(16-25)20-38-30(41)23-12-13-37-29(18-23)27-19-26(40-14-2-1-3-15-40)10-11-28(27)39-31(42)22-7-5-8-24(17-22)32(43)44/h4-13,16-19H,1-3,14-15,20H2,(H,38,41)(H,39,42)(H,43,44)
InChIKeyDYHZREYIMCQEHX-UHFFFAOYSA-N
XLogP6.64
TPSA111.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.61
LogP ≤ 56.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
The IUPAC name of 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid (CID 66586784) is 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid is O=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-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
The InChIKey is DYHZREYIMCQEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N4O4/c34-33(35,36)25-9-4-6-21(16-25)20-38-30(41)23-12-13-37-29(18-23)27-19-26(40-14-2-1-3-15-40)10-11-28(27)39-31(42)22-7-5-8-24(17-22)32(43)44/h4-13,16-19H,1-3,14-15,20H2,(H,38,41)(H,39,42)(H,43,44).
What are the key properties of 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid?
3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid has a molecular weight of 602.61 g/mol, XLogP of 6.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]-2-pyridinyl]phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 66586784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).