(3-chloro-5-methoxy-4-propoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

C22H25ClF3N3O3 — CID 46692408

IUPAC(3-chloro-5-methoxy-4-propoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESCCCOc1c(Cl)cc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OC
InChIInChI=1S/C22H25ClF3N3O3/c1-3-11-32-20-17(23)12-15(13-18(20)31-2)21(30)29-8-4-7-28(9-10-29)19-6-5-16(14-27-19)22(24,25)26/h5-6,12-14H,3-4,7-11H2,1-2H3
InChIKeyOJCVQNWLXHMKRN-UHFFFAOYSA-N
MW471.91 g/mol
LogP4.90
Rot. Bonds6

About (3-chloro-5-methoxy-4-propoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone

(3-chloro-5-methoxy-4-propoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (PubChem CID 46692408) has the molecular formula C22H25ClF3N3O3 and a molecular weight of 471.91 g/mol. Its IUPAC name is (3-chloro-5-methoxy-4-propoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-5-methoxy-4-propoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
PubChem CID46692408
Molecular FormulaC22H25ClF3N3O3
Molecular Weight471.91 g/mol
Exact Mass471.15
IUPAC Name(3-chloro-5-methoxy-4-propoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
SMILESCCCOc1c(Cl)cc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OC
InChIInChI=1S/C22H25ClF3N3O3/c1-3-11-32-20-17(23)12-15(13-18(20)31-2)21(30)29-8-4-7-28(9-10-29)19-6-5-16(14-27-19)22(24,25)26/h5-6,12-14H,3-4,7-11H2,1-2H3
InChIKeyOJCVQNWLXHMKRN-UHFFFAOYSA-N
XLogP4.90
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.91
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-chloro-4-ethoxy-5-methoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46628505
[3-chloro-5-methoxy-4-(3-methylbutoxy)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809649
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46628473
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(4,6,7-trimethoxy-1H-indol-2-yl)methanone
CID 38469661
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
[3-(2-hydroxyethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55980714
azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
[3-(difluoromethoxy)-4-methoxyphenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 55740411
(3-fluoro-4-methylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 22108115
(2-chloro-4-fluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 46628408
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741

Frequently Asked Questions

What is the IUPAC name of (3-chloro-5-methoxy-4-propoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-chloro-5-methoxy-4-propoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone (CID 46692408) is (3-chloro-5-methoxy-4-propoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-chloro-5-methoxy-4-propoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-chloro-5-methoxy-4-propoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is CCCOc1c(Cl)cc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1OC.
What is the InChIKey of (3-chloro-5-methoxy-4-propoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is OJCVQNWLXHMKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF3N3O3/c1-3-11-32-20-17(23)12-15(13-18(20)31-2)21(30)29-8-4-7-28(9-10-29)19-6-5-16(14-27-19)22(24,25)26/h5-6,12-14H,3-4,7-11H2,1-2H3.
What are the key properties of (3-chloro-5-methoxy-4-propoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone?
(3-chloro-5-methoxy-4-propoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 471.91 g/mol, XLogP of 4.90, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methoxy-4-propoxyphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 46692408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).