3-chloro-N-[3-chloro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)

C27H25Cl2F6N3O5 — CID 175769493

IUPAC3-chloro-N-[3-chloro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccc(C2=CCNCC2)c(Cl)c1)c1ccc(C2=CCNCC2)c(Cl)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23Cl2N3O.2C2HF3O2/c24-21-13-17(1-3-19(21)15-5-9-26-10-6-15)23(29)28-18-2-4-20(22(25)14-18)16-7-11-27-12-8-16;2*3-2(4,5)1(6)7/h1-5,7,13-14,26-27H,6,8-12H2,(H,28,29);2*(H,6,7)
InChIKeyIDTPDFFIBWENOQ-UHFFFAOYSA-N
MW656.41 g/mol
LogP6.27
Rot. Bonds4

About 3-chloro-N-[3-chloro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)

3-chloro-N-[3-chloro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 175769493) has the molecular formula C27H25Cl2F6N3O5 and a molecular weight of 656.41 g/mol. Its IUPAC name is 3-chloro-N-[3-chloro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-chloro-N-[3-chloro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID175769493
Molecular FormulaC27H25Cl2F6N3O5
Molecular Weight656.41 g/mol
Exact Mass655.11
IUPAC Name3-chloro-N-[3-chloro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(Nc1ccc(C2=CCNCC2)c(Cl)c1)c1ccc(C2=CCNCC2)c(Cl)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C23H23Cl2N3O.2C2HF3O2/c24-21-13-17(1-3-19(21)15-5-9-26-10-6-15)23(29)28-18-2-4-20(22(25)14-18)16-7-11-27-12-8-16;2*3-2(4,5)1(6)7/h1-5,7,13-14,26-27H,6,8-12H2,(H,28,29);2*(H,6,7)
InChIKeyIDTPDFFIBWENOQ-UHFFFAOYSA-N
XLogP6.27
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.41
LogP ≤ 56.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)-N-[4-(1,2,3,6-tetrahydropyridin-4-yl)-3-(trifluoromethoxy)phenyl]benzamide
CID 165118845
N-[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-2-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)
CID 175769556
N-[3-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-2,3-dihydro-1H-isoindole-5-carboxamide
CID 165118046
N-[4-(aminomethyl)phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide
CID 165118667
3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)-N-[6-(1,2,3,6-tetrahydropyridin-4-yl)-3-pyridinyl]benzamide
CID 165119006
N-[3-chloro-2-methyl-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide
CID 165118518
N-[3-ethyl-4-[(E)-pent-2-en-3-yl]phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide
CID 165118474
4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-N-[4-(1-carbamimidoyl-3,6-dihydro-2H-pyridin-4-yl)-3-chlorophenyl]-3-chlorobenzamide
CID 165118527
tert-butyl N-[[4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]carbamoyl]phenyl]methyl]carbamate
CID 165118105
ethane;N-[3-ethyl-4-[(E)-pent-2-en-3-yl]phenyl]-3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide
CID 165118473
3,4-dichloro-N-(1,2,3,4-tetrahydroisoquinolin-7-yl)benzamide
CID 63901337
tert-butyl 4-[2-fluoro-4-[[3-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)benzoyl]amino]phenyl]piperazine-1-carboxylate
CID 167190429

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[3-chloro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-chloro-N-[3-chloro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid) (CID 175769493) is 3-chloro-N-[3-chloro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-chloro-N-[3-chloro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-chloro-N-[3-chloro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid) is O=C(Nc1ccc(C2=CCNCC2)c(Cl)c1)c1ccc(C2=CCNCC2)c(Cl)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 3-chloro-N-[3-chloro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is IDTPDFFIBWENOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23Cl2N3O.2C2HF3O2/c24-21-13-17(1-3-19(21)15-5-9-26-10-6-15)23(29)28-18-2-4-20(22(25)14-18)16-7-11-27-12-8-16;2*3-2(4,5)1(6)7/h1-5,7,13-14,26-27H,6,8-12H2,(H,28,29);2*(H,6,7).
What are the key properties of 3-chloro-N-[3-chloro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid)?
3-chloro-N-[3-chloro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 656.41 g/mol, XLogP of 6.27, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-chloro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-4-(1,2,3,6-tetrahydropyridin-4-yl)benzamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 175769493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).