[1-(4-fluorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

C21H21F4N3O — CID 30786485

IUPAC[1-(4-fluorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(N1CCCN(c2ccc(C(F)(F)F)cn2)CC1)C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H21F4N3O/c22-17-5-2-15(3-6-17)20(8-9-20)19(29)28-11-1-10-27(12-13-28)18-7-4-16(14-26-18)21(23,24)25/h2-7,14H,1,8-13H2
InChIKeyLSFLIMUPAUCCQH-UHFFFAOYSA-N
MW407.41 g/mol
LogP4.01
Rot. Bonds3

About [1-(4-fluorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

[1-(4-fluorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (PubChem CID 30786485) has the molecular formula C21H21F4N3O and a molecular weight of 407.41 g/mol. Its IUPAC name is [1-(4-fluorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[1-(4-fluorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
PubChem CID30786485
Molecular FormulaC21H21F4N3O
Molecular Weight407.41 g/mol
Exact Mass407.16
IUPAC Name[1-(4-fluorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(N1CCCN(c2ccc(C(F)(F)F)cn2)CC1)C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H21F4N3O/c22-17-5-2-15(3-6-17)20(8-9-20)19(29)28-11-1-10-27(12-13-28)18-7-4-16(14-26-18)21(23,24)25/h2-7,14H,1,8-13H2
InChIKeyLSFLIMUPAUCCQH-UHFFFAOYSA-N
XLogP4.01
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.41
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(3-fluorophenyl)cyclopentyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55331330
[1-(4-fluorophenyl)cyclopropyl]-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 122334418
(2-chloro-4-fluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46628408
N-(4-fluorophenyl)-2-[1-oxo-1-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]propan-2-yl]sulfanylacetamide
CID 55414381
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
(2,2-dichloro-1-methylcyclopropyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 51163234
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
1-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 3702315
(2,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 4838574
2,2,3,3,4,4,4-heptafluoro-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]butan-1-one
CID 4530139
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
(3-hydroxy-5,6,7,8-tetrahydronaphthalen-2-yl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 47080233

Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [1-(4-fluorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (CID 30786485) is [1-(4-fluorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [1-(4-fluorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [1-(4-fluorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is O=C(N1CCCN(c2ccc(C(F)(F)F)cn2)CC1)C1(c2ccc(F)cc2)CC1.
What is the InChIKey of [1-(4-fluorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is LSFLIMUPAUCCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O/c22-17-5-2-15(3-6-17)20(8-9-20)19(29)28-11-1-10-27(12-13-28)18-7-4-16(14-26-18)21(23,24)25/h2-7,14H,1,8-13H2.
What are the key properties of [1-(4-fluorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
[1-(4-fluorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 407.41 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 30786485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).