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HXCSZHHQDNUTIC-UHFFFAOYSA-N

C33H35F3N6O3 — CID 153347256

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4ccccc4C(F)(F)F)CN3)C2)cc1
InChIInChI=1S/C33H35F3N6O3/c1-41-29-12-9-21(14-27(29)39-40-41)17-38-31(43)30-15-22(13-20-7-10-24(45-2)11-8-20)19-42(30)32(44)28-16-23(18-37-28)25-5-3-4-6-26(25)33(34,35)36/h3-12,14,22-23,28,30,37H,13,15-19H2,1-2H3,(H,38,43)
InChIKeyHXCSZHHQDNUTIC-UHFFFAOYSA-N
MW620.68 g/mol
LogP4.22
Rot. Bonds8

About HXCSZHHQDNUTIC-UHFFFAOYSA-N

HXCSZHHQDNUTIC-UHFFFAOYSA-N (PubChem CID 153347256) has the molecular formula C33H35F3N6O3 and a molecular weight of 620.68 g/mol. Its IUPAC name is 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameHXCSZHHQDNUTIC-UHFFFAOYSA-N
PubChem CID153347256
Molecular FormulaC33H35F3N6O3
Molecular Weight620.68 g/mol
Exact Mass620.27
IUPAC Name4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
SMILESCOc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4ccccc4C(F)(F)F)CN3)C2)cc1
InChIInChI=1S/C33H35F3N6O3/c1-41-29-12-9-21(14-27(29)39-40-41)17-38-31(43)30-15-22(13-20-7-10-24(45-2)11-8-20)19-42(30)32(44)28-16-23(18-37-28)25-5-3-4-6-26(25)33(34,35)36/h3-12,14,22-23,28,30,37H,13,15-19H2,1-2H3,(H,38,43)
InChIKeyHXCSZHHQDNUTIC-UHFFFAOYSA-N
XLogP4.22
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.68
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of HXCSZHHQDNUTIC-UHFFFAOYSA-N?
The IUPAC name of HXCSZHHQDNUTIC-UHFFFAOYSA-N (CID 153347256) is 4-[(4-methoxyphenyl)methyl]-N-[(1-methylbenzotriazol-5-yl)methyl]-1-[4-[2-(trifluoromethyl)phenyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for HXCSZHHQDNUTIC-UHFFFAOYSA-N?
The canonical SMILES for HXCSZHHQDNUTIC-UHFFFAOYSA-N is COc1ccc(CC2CC(C(=O)NCc3ccc4c(c3)nnn4C)N(C(=O)C3CC(c4ccccc4C(F)(F)F)CN3)C2)cc1.
What is the InChIKey of HXCSZHHQDNUTIC-UHFFFAOYSA-N?
The InChIKey is HXCSZHHQDNUTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N6O3/c1-41-29-12-9-21(14-27(29)39-40-41)17-38-31(43)30-15-22(13-20-7-10-24(45-2)11-8-20)19-42(30)32(44)28-16-23(18-37-28)25-5-3-4-6-26(25)33(34,35)36/h3-12,14,22-23,28,30,37H,13,15-19H2,1-2H3,(H,38,43).
What are the key properties of HXCSZHHQDNUTIC-UHFFFAOYSA-N?
HXCSZHHQDNUTIC-UHFFFAOYSA-N has a molecular weight of 620.68 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for HXCSZHHQDNUTIC-UHFFFAOYSA-N is sourced from PubChem (CID 153347256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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