tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate

C19H26ClF3N4O3 — CID 46449352

IUPACtert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H26ClF3N4O3/c1-18(2,3)30-17(29)24-6-5-15(28)26-7-4-8-27(10-9-26)16-14(20)11-13(12-25-16)19(21,22)23/h11-12H,4-10H2,1-3H3,(H,24,29)
InChIKeyCQVDBUXMTOUZBP-UHFFFAOYSA-N
MW450.89 g/mol
LogP3.71
Rot. Bonds4

About tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate

tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate (PubChem CID 46449352) has the molecular formula C19H26ClF3N4O3 and a molecular weight of 450.89 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
PubChem CID46449352
Molecular FormulaC19H26ClF3N4O3
Molecular Weight450.89 g/mol
Exact Mass450.16
IUPAC Nametert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate
SMILESCC(C)(C)OC(=O)NCCC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C19H26ClF3N4O3/c1-18(2,3)30-17(29)24-6-5-15(28)26-7-4-8-27(10-9-26)16-14(20)11-13(12-25-16)19(21,22)23/h11-12H,4-10H2,1-3H3,(H,24,29)
InChIKeyCQVDBUXMTOUZBP-UHFFFAOYSA-N
XLogP3.71
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.89
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate with MolForge

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Related Compounds

1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-(1H-pyrazol-4-yl)propan-1-one
CID 131916671
N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-2-methoxybenzamide
CID 17476375
N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]naphthalene-2-carboxamide
CID 46589113
1-benzyl-3-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-oxopropyl]-1-methylurea
CID 56516825
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2-methylpropoxy)propan-1-one
CID 55687925
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-4-thiophen-2-ylbutane-1,4-dione
CID 46680214
N-(5-tert-butyl-2-methyl-3,4-dihydropyrazol-3-yl)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carboxamide
CID 25266737
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-2-[(5-methyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]ethanone
CID 46492743
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 46680026
N-[3-(butan-2-ylamino)-3-oxopropyl]-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carboxamide
CID 60545537
2-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 29471315
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,3-dichlorophenoxy)propan-1-one
CID 55770993

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate (CID 46449352) is tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N1CCCN(c2ncc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
The InChIKey is CQVDBUXMTOUZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClF3N4O3/c1-18(2,3)30-17(29)24-6-5-15(28)26-7-4-8-27(10-9-26)16-14(20)11-13(12-25-16)19(21,22)23/h11-12H,4-10H2,1-3H3,(H,24,29).
What are the key properties of tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate?
tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate has a molecular weight of 450.89 g/mol, XLogP of 3.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-3-oxopropyl]carbamate is sourced from PubChem (CID 46449352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).