(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

C26H25F3N4O3 — CID 73293089

IUPAC(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(-c3ccc(C(F)(F)F)nc3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
InChIInChI=1S/C26H25F3N4O3/c1-15-11-19-12-21(35-3)22(36-4)13-20(19)24(32-33(15)25(34)30-2)17-7-5-16(6-8-17)18-9-10-23(31-14-18)26(27,28)29/h5-10,12-15H,11H2,1-4H3,(H,30,34)/t15-/m0/s1
InChIKeySKUACLMMLHPQSX-HNNXBMFYSA-N
MW498.51 g/mol
LogP5.12
Rot. Bonds4

About (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide

(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (PubChem CID 73293089) has the molecular formula C26H25F3N4O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.

Molecular Properties

Compound Name(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
PubChem CID73293089
Molecular FormulaC26H25F3N4O3
Molecular Weight498.51 g/mol
Exact Mass498.19
IUPAC Name(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
SMILESCNC(=O)N1N=C(c2ccc(-c3ccc(C(F)(F)F)nc3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C
InChIInChI=1S/C26H25F3N4O3/c1-15-11-19-12-21(35-3)22(36-4)13-20(19)24(32-33(15)25(34)30-2)17-7-5-16(6-8-17)18-9-10-23(31-14-18)26(27,28)29/h5-10,12-15H,11H2,1-4H3,(H,30,34)/t15-/m0/s1
InChIKeySKUACLMMLHPQSX-HNNXBMFYSA-N
XLogP5.12
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.51
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The IUPAC name of (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide (CID 73293089) is (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide.
What is the SMILES notation for (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The canonical SMILES for (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is CNC(=O)N1N=C(c2ccc(-c3ccc(C(F)(F)F)nc3)cc2)c2cc(OC)c(OC)cc2C[C@@H]1C.
What is the InChIKey of (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
The InChIKey is SKUACLMMLHPQSX-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H25F3N4O3/c1-15-11-19-12-21(35-3)22(36-4)13-20(19)24(32-33(15)25(34)30-2)17-7-5-16(6-8-17)18-9-10-23(31-14-18)26(27,28)29/h5-10,12-15H,11H2,1-4H3,(H,30,34)/t15-/m0/s1.
What are the key properties of (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide?
(4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide has a molecular weight of 498.51 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-7,8-dimethoxy-N,4-dimethyl-1-[4-[6-(trifluoromethyl)-3-pyridinyl]phenyl]-4,5-dihydro-2,3-benzodiazepine-3-carboxamide is sourced from PubChem (CID 73293089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).