N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]furan-2-carboxamide

C23H21F3N4O3 — CID 46628495

IUPACN-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1)c1ccco1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)17-6-9-20(27-15-17)29-10-2-11-30(13-12-29)22(32)16-4-7-18(8-5-16)28-21(31)19-3-1-14-33-19/h1,3-9,14-15H,2,10-13H2,(H,28,31)
InChIKeyWBNWFADNZGUKPF-UHFFFAOYSA-N
MW458.44 g/mol
LogP4.30
Rot. Bonds4

About N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]furan-2-carboxamide

N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]furan-2-carboxamide (PubChem CID 46628495) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]furan-2-carboxamide
PubChem CID46628495
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC NameN-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]furan-2-carboxamide
SMILESO=C(Nc1ccc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1)c1ccco1
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)17-6-9-20(27-15-17)29-10-2-11-30(13-12-29)22(32)16-4-7-18(8-5-16)28-21(31)19-3-1-14-33-19/h1,3-9,14-15H,2,10-13H2,(H,28,31)
InChIKeyWBNWFADNZGUKPF-UHFFFAOYSA-N
XLogP4.30
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]acetamide
CID 46629897
N-[6-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]furan-2-carboxamide
CID 42856931
[4-(trifluoromethyl)phenyl]-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 27809741
N-[6-[4-(thiophene-2-carbonyl)-1,4-diazepan-1-yl]-3-pyridinyl]furan-2-carboxamide
CID 46053082
N-[4-(piperidine-1-carbonyl)phenyl]furan-2-carboxamide
CID 9035306
[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-[4-(trifluoromethylsulfanyl)phenyl]methanone
CID 22107997
N-[6-[4-(furan-2-carbonyl)piperazin-1-yl]-3-pyridinyl]-4-methylbenzamide
CID 46041971
(3,4-difluorophenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 55414431
3-methyl-N-[6-[4-[4-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl]-3-pyridinyl]but-2-enamide
CID 42857106
1-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]pyrrolidine-2,5-dione
CID 46448035
(3,4-dimethylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]methanone
CID 2815605
4-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazine-1-carbonyl]benzamide
CID 30863667

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]furan-2-carboxamide (CID 46628495) is N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]furan-2-carboxamide is O=C(Nc1ccc(C(=O)N2CCCN(c3ccc(C(F)(F)F)cn3)CC2)cc1)c1ccco1.
What is the InChIKey of N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]furan-2-carboxamide?
The InChIKey is WBNWFADNZGUKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c24-23(25,26)17-6-9-20(27-15-17)29-10-2-11-30(13-12-29)22(32)16-4-7-18(8-5-16)28-21(31)19-3-1-14-33-19/h1,3-9,14-15H,2,10-13H2,(H,28,31).
What are the key properties of N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]furan-2-carboxamide?
N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]furan-2-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepane-1-carbonyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 46628495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).