3-(4,4-difluoro-5-hydroxyazepan-1-yl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde

C21H20F6N2O4 — CID 144890710

IUPAC3-(4,4-difluoro-5-hydroxyazepan-1-yl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde
SMILESC=O.C=O.O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(F)c(N2CCC(O)C(F)(F)CC2)c1
InChIInChI=1S/C19H16F6N2O2.2CH2O/c20-12-2-1-10(18(29)26-11-8-13(21)17(23)14(22)9-11)7-15(12)27-5-3-16(28)19(24,25)4-6-27;2*1-2/h1-2,7-9,16,28H,3-6H2,(H,26,29);2*1H2
InChIKeyQXDWDVCWLMFPCG-UHFFFAOYSA-N
MW478.39 g/mol
LogP3.72
Rot. Bonds3

About 3-(4,4-difluoro-5-hydroxyazepan-1-yl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde

3-(4,4-difluoro-5-hydroxyazepan-1-yl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde (PubChem CID 144890710) has the molecular formula C21H20F6N2O4 and a molecular weight of 478.39 g/mol. Its IUPAC name is 3-(4,4-difluoro-5-hydroxyazepan-1-yl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde.

Molecular Properties

Compound Name3-(4,4-difluoro-5-hydroxyazepan-1-yl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde
PubChem CID144890710
Molecular FormulaC21H20F6N2O4
Molecular Weight478.39 g/mol
Exact Mass478.13
IUPAC Name3-(4,4-difluoro-5-hydroxyazepan-1-yl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde
SMILESC=O.C=O.O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(F)c(N2CCC(O)C(F)(F)CC2)c1
InChIInChI=1S/C19H16F6N2O2.2CH2O/c20-12-2-1-10(18(29)26-11-8-13(21)17(23)14(22)9-11)7-15(12)27-5-3-16(28)19(24,25)4-6-27;2*1-2/h1-2,7-9,16,28H,3-6H2,(H,26,29);2*1H2
InChIKeyQXDWDVCWLMFPCG-UHFFFAOYSA-N
XLogP3.72
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.39
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-3-(3-fluoroazepan-1-yl)-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde
CID 144890664
3-(3,3-difluoro-4-hydroxyazepan-1-yl)sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 118230180
N-(3-chloro-4-fluorophenyl)-3-(4,4-difluoro-5-hydroxyazepan-1-yl)sulfonyl-4-fluorobenzamide
CID 118230185
3-(3,3-difluoro-4-hydroxypiperidin-1-yl)sulfonyl-N-(3,4-difluorophenyl)-4-fluorobenzamide
CID 118404403
4-fluoro-3-(4-fluoro-5-hydroxyazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 122547391
3,4-dihydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 103957233
tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 146301249
2-(4-hydroxycyclohexyl)-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1,2,4-benzothiadiazine-7-carboxamide
CID 146304050
N-(3-chloro-4-fluorophenyl)-4-(2-fluoroethyl)-3-(4-hydroxyazepan-1-yl)benzamide;formaldehyde
CID 144890678
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 146301309
3-(5-azaspiro[2.3]hexan-5-yl)-4-fluorobenzoic acid
CID 79694414
3-[(2S)-2-(aminomethyl)azetidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 146302503

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-difluoro-5-hydroxyazepan-1-yl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde?
The IUPAC name of 3-(4,4-difluoro-5-hydroxyazepan-1-yl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde (CID 144890710) is 3-(4,4-difluoro-5-hydroxyazepan-1-yl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde.
What is the SMILES notation for 3-(4,4-difluoro-5-hydroxyazepan-1-yl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde?
The canonical SMILES for 3-(4,4-difluoro-5-hydroxyazepan-1-yl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde is C=O.C=O.O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(F)c(N2CCC(O)C(F)(F)CC2)c1.
What is the InChIKey of 3-(4,4-difluoro-5-hydroxyazepan-1-yl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde?
The InChIKey is QXDWDVCWLMFPCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F6N2O2.2CH2O/c20-12-2-1-10(18(29)26-11-8-13(21)17(23)14(22)9-11)7-15(12)27-5-3-16(28)19(24,25)4-6-27;2*1-2/h1-2,7-9,16,28H,3-6H2,(H,26,29);2*1H2.
What are the key properties of 3-(4,4-difluoro-5-hydroxyazepan-1-yl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde?
3-(4,4-difluoro-5-hydroxyazepan-1-yl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde has a molecular weight of 478.39 g/mol, XLogP of 3.72, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-difluoro-5-hydroxyazepan-1-yl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde is sourced from PubChem (CID 144890710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).