2-[4,11-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

C32H36F12N4O4 — CID 139654485

IUPAC2-[4,11-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(CC(=O)O)CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H36F12N4O4/c33-29(34,35)23-11-21(12-24(15-23)30(36,37)38)17-45-3-1-5-47(19-27(49)50)9-8-46(4-2-6-48(10-7-45)20-28(51)52)18-22-13-25(31(39,40)41)16-26(14-22)32(42,43)44/h11-16H,1-10,17-20H2,(H,49,50)(H,51,52)
InChIKeyFNYNKSJKJVNIOM-UHFFFAOYSA-N
MW768.64 g/mol
LogP6.63
Rot. Bonds8

About 2-[4,11-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid

2-[4,11-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (PubChem CID 139654485) has the molecular formula C32H36F12N4O4 and a molecular weight of 768.64 g/mol. Its IUPAC name is 2-[4,11-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4,11-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
PubChem CID139654485
Molecular FormulaC32H36F12N4O4
Molecular Weight768.64 g/mol
Exact Mass768.25
IUPAC Name2-[4,11-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(CC(=O)O)CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1
InChIInChI=1S/C32H36F12N4O4/c33-29(34,35)23-11-21(12-24(15-23)30(36,37)38)17-45-3-1-5-47(19-27(49)50)9-8-46(4-2-6-48(10-7-45)20-28(51)52)18-22-13-25(31(39,40)41)16-26(14-22)32(42,43)44/h11-16H,1-10,17-20H2,(H,49,50)(H,51,52)
InChIKeyFNYNKSJKJVNIOM-UHFFFAOYSA-N
XLogP6.63
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.64
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[4,11-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid with MolForge

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

Launch Full Analysis

Related Compounds

2-((r)-2-Methyl-4-((r)-phenyl(3-(trifluoromethyl)phenyl)methyl)piperazin-1-yl)acetic acid
CID 25063368
cyclo[N(BuNH2)Gly-N(Bn)Gly-N(BuNH2)Gly-N(BuNH2)Gly-N(Bn)Gly-N(BuNH2)Gly].4TFA
CID 49797663
Bn-Gly-N(BuNH2)Gly-N(BuNH2)Gly-N(Bn)Gly-N(BuNH2)Gly-N(BuNH2)Gly-OH.4TFA
CID 49797657
[Bis-(3,5-bis-trifluoromethylbenzyl)-amino]-acetic acid
CID 89145048
N-(2-Aminoethyl)-N-benzylglycine Bis(trifluoroacetate)
CID 163198341
2-[[3,5-bis(trifluoromethyl)phenyl]methyl-(carboxymethyl)amino]acetic Acid
CID 11187478
2-[11-[[3,5-Bis(trifluoromethyl)phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 19436666
2-[4,8-Bis(carboxymethyl)-11-[[4-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 19436667
2-[11-[2-[3,5-Bis(trifluoromethyl)phenyl]ethyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 19436668
2-[4,8-Bis(carboxymethyl)-11-[(2,3,4,5,6-pentafluorophenyl)methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 19436670
2-[4,8,11-Tris[[3,5-bis(trifluoromethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 19436671
2-[11-[[4-[1-[3,5-Bis(trifluoromethyl)phenyl]ethenyl]phenyl]methyl]-4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 19436673

Frequently Asked Questions

What is the IUPAC name of 2-[4,11-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The IUPAC name of 2-[4,11-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid (CID 139654485) is 2-[4,11-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid.
What is the SMILES notation for 2-[4,11-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The canonical SMILES for 2-[4,11-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is O=C(O)CN1CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CCN(CC(=O)O)CCCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-[4,11-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
The InChIKey is FNYNKSJKJVNIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F12N4O4/c33-29(34,35)23-11-21(12-24(15-23)30(36,37)38)17-45-3-1-5-47(19-27(49)50)9-8-46(4-2-6-48(10-7-45)20-28(51)52)18-22-13-25(31(39,40)41)16-26(14-22)32(42,43)44/h11-16H,1-10,17-20H2,(H,49,50)(H,51,52).
What are the key properties of 2-[4,11-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid?
2-[4,11-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid has a molecular weight of 768.64 g/mol, XLogP of 6.63, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4,11-bis[[3,5-bis(trifluoromethyl)phenyl]methyl]-8-(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid is sourced from PubChem (CID 139654485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).