N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]butanamide

C21H21ClF4N4O2 — CID 155883466

IUPACN-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(C(F)(F)F)cn3)N2)c1F
InChIInChI=1S/C21H21ClF4N4O2/c1-2-3-16(31)28-9-11-4-6-13(22)18(19(11)23)20-29-15(8-17(32)30-20)14-7-5-12(10-27-14)21(24,25)26/h4-7,10,15,20,29H,2-3,8-9H2,1H3,(H,28,31)(H,30,32)
InChIKeyIJWMVIREDPNWAY-UHFFFAOYSA-N
MW472.87 g/mol
LogP4.16
Rot. Bonds6

About N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]butanamide

N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]butanamide (PubChem CID 155883466) has the molecular formula C21H21ClF4N4O2 and a molecular weight of 472.87 g/mol. Its IUPAC name is N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]butanamide
PubChem CID155883466
Molecular FormulaC21H21ClF4N4O2
Molecular Weight472.87 g/mol
Exact Mass472.13
IUPAC NameN-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]butanamide
SMILESCCCC(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(C(F)(F)F)cn3)N2)c1F
InChIInChI=1S/C21H21ClF4N4O2/c1-2-3-16(31)28-9-11-4-6-13(22)18(19(11)23)20-29-15(8-17(32)30-20)14-7-5-12(10-27-14)21(24,25)26/h4-7,10,15,20,29H,2-3,8-9H2,1H3,(H,28,31)(H,30,32)
InChIKeyIJWMVIREDPNWAY-UHFFFAOYSA-N
XLogP4.16
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.87
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]butanamide?
The IUPAC name of N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]butanamide (CID 155883466) is N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]butanamide.
What is the SMILES notation for N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]butanamide?
The canonical SMILES for N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]butanamide is CCCC(=O)NCc1ccc(Cl)c(C2NC(=O)CC(c3ccc(C(F)(F)F)cn3)N2)c1F.
What is the InChIKey of N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]butanamide?
The InChIKey is IJWMVIREDPNWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF4N4O2/c1-2-3-16(31)28-9-11-4-6-13(22)18(19(11)23)20-29-15(8-17(32)30-20)14-7-5-12(10-27-14)21(24,25)26/h4-7,10,15,20,29H,2-3,8-9H2,1H3,(H,28,31)(H,30,32).
What are the key properties of N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]butanamide?
N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]butanamide has a molecular weight of 472.87 g/mol, XLogP of 4.16, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-fluoro-3-[4-oxo-6-[5-(trifluoromethyl)-2-pyridinyl]-1,3-diazinan-2-yl]phenyl]methyl]butanamide is sourced from PubChem (CID 155883466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).