2-[4-[4-[[4-[(2-ethylpyrrolidin-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid

C32H36F3N5O4 — CID 139535081

IUPAC2-[4-[4-[[4-[(2-ethylpyrrolidin-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid
SMILESCCC1CCCN1Cc1cc(NC(=O)c2ccc(N3CCN(CC(=O)O)CC3)cc2)ncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H36F3N5O4/c1-2-25-4-3-13-40(25)20-24-18-29(36-19-28(24)22-7-11-27(12-8-22)44-32(33,34)35)37-31(43)23-5-9-26(10-6-23)39-16-14-38(15-17-39)21-30(41)42/h5-12,18-19,25H,2-4,13-17,20-21H2,1H3,(H,41,42)(H,36,37,43)
InChIKeyOZSSECQMYYFVKK-UHFFFAOYSA-N
MW611.67 g/mol
LogP5.48
Rot. Bonds10

About 2-[4-[4-[[4-[(2-ethylpyrrolidin-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid

2-[4-[4-[[4-[(2-ethylpyrrolidin-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid (PubChem CID 139535081) has the molecular formula C32H36F3N5O4 and a molecular weight of 611.67 g/mol. Its IUPAC name is 2-[4-[4-[[4-[(2-ethylpyrrolidin-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-[[4-[(2-ethylpyrrolidin-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid
PubChem CID139535081
Molecular FormulaC32H36F3N5O4
Molecular Weight611.67 g/mol
Exact Mass611.27
IUPAC Name2-[4-[4-[[4-[(2-ethylpyrrolidin-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid
SMILESCCC1CCCN1Cc1cc(NC(=O)c2ccc(N3CCN(CC(=O)O)CC3)cc2)ncc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C32H36F3N5O4/c1-2-25-4-3-13-40(25)20-24-18-29(36-19-28(24)22-7-11-27(12-8-22)44-32(33,34)35)37-31(43)23-5-9-26(10-6-23)39-16-14-38(15-17-39)21-30(41)42/h5-12,18-19,25H,2-4,13-17,20-21H2,1H3,(H,41,42)(H,36,37,43)
InChIKeyOZSSECQMYYFVKK-UHFFFAOYSA-N
XLogP5.48
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.67
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[4-[(2-ethylpyrrolidin-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-[[4-[(2-ethylpyrrolidin-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid (CID 139535081) is 2-[4-[4-[[4-[(2-ethylpyrrolidin-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-[[4-[(2-ethylpyrrolidin-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-[[4-[(2-ethylpyrrolidin-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid is CCC1CCCN1Cc1cc(NC(=O)c2ccc(N3CCN(CC(=O)O)CC3)cc2)ncc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[4-[4-[[4-[(2-ethylpyrrolidin-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid?
The InChIKey is OZSSECQMYYFVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F3N5O4/c1-2-25-4-3-13-40(25)20-24-18-29(36-19-28(24)22-7-11-27(12-8-22)44-32(33,34)35)37-31(43)23-5-9-26(10-6-23)39-16-14-38(15-17-39)21-30(41)42/h5-12,18-19,25H,2-4,13-17,20-21H2,1H3,(H,41,42)(H,36,37,43).
What are the key properties of 2-[4-[4-[[4-[(2-ethylpyrrolidin-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid?
2-[4-[4-[[4-[(2-ethylpyrrolidin-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid has a molecular weight of 611.67 g/mol, XLogP of 5.48, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[4-[(2-ethylpyrrolidin-1-yl)methyl]-5-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]carbamoyl]phenyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 139535081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).