[5-(3-chlorophenyl)pyrazolidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

C21H23ClF3N5O — CID 75194160

IUPAC[5-(3-chlorophenyl)pyrazolidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC(c2cccc(Cl)c2)NN1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H23ClF3N5O/c22-16-4-1-3-14(11-16)17-12-18(28-27-17)20(31)30-8-2-7-29(9-10-30)19-6-5-15(13-26-19)21(23,24)25/h1,3-6,11,13,17-18,27-28H,2,7-10,12H2
InChIKeySLAKDOGIWWZELY-UHFFFAOYSA-N
MW453.90 g/mol
LogP3.40
Rot. Bonds3

About [5-(3-chlorophenyl)pyrazolidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

[5-(3-chlorophenyl)pyrazolidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (PubChem CID 75194160) has the molecular formula C21H23ClF3N5O and a molecular weight of 453.90 g/mol. Its IUPAC name is [5-(3-chlorophenyl)pyrazolidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[5-(3-chlorophenyl)pyrazolidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
PubChem CID75194160
Molecular FormulaC21H23ClF3N5O
Molecular Weight453.90 g/mol
Exact Mass453.15
IUPAC Name[5-(3-chlorophenyl)pyrazolidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(C1CC(c2cccc(Cl)c2)NN1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C21H23ClF3N5O/c22-16-4-1-3-14(11-16)17-12-18(28-27-17)20(31)30-8-2-7-29(9-10-30)19-6-5-15(13-26-19)21(23,24)25/h1,3-6,11,13,17-18,27-28H,2,7-10,12H2
InChIKeySLAKDOGIWWZELY-UHFFFAOYSA-N
XLogP3.40
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2-chlorophenyl)cyclopropyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55478642
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CID 44509797
[5-(3-chlorophenyl)pyrazolidin-3-yl]-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 75255128
[5-(3-chlorophenyl)pyrazolidin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 75138331
(E)-3-(3-chlorophenyl)-1-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]prop-2-en-1-one
CID 8504187
(2-chloro-4-fluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46628408
(2-hydroxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 33148672
1-[6-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46053555
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methylphenyl)pyrazolidin-3-yl]methanone
CID 74487434
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
(5-chloro-2-iodophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 38917582
azetidin-1-yl-(5-phenylpyrazolidin-3-yl)methanone
CID 52973016

Frequently Asked Questions

What is the IUPAC name of [5-(3-chlorophenyl)pyrazolidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [5-(3-chlorophenyl)pyrazolidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (CID 75194160) is [5-(3-chlorophenyl)pyrazolidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [5-(3-chlorophenyl)pyrazolidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [5-(3-chlorophenyl)pyrazolidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is O=C(C1CC(c2cccc(Cl)c2)NN1)N1CCCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of [5-(3-chlorophenyl)pyrazolidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is SLAKDOGIWWZELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O/c22-16-4-1-3-14(11-16)17-12-18(28-27-17)20(31)30-8-2-7-29(9-10-30)19-6-5-15(13-26-19)21(23,24)25/h1,3-6,11,13,17-18,27-28H,2,7-10,12H2.
What are the key properties of [5-(3-chlorophenyl)pyrazolidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
[5-(3-chlorophenyl)pyrazolidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 453.90 g/mol, XLogP of 3.40, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-chlorophenyl)pyrazolidin-3-yl]-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 75194160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).