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

C21H21F5N2O3 — CID 144890664

IUPAC4-fluoro-3-(3-fluoroazepan-1-yl)-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde
SMILESC=O.C=O.O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(F)c(N2CCCCC(F)C2)c1
InChIInChI=1S/C19H17F5N2O.2CH2O/c20-12-3-1-2-6-26(10-12)17-7-11(4-5-14(17)21)19(27)25-13-8-15(22)18(24)16(23)9-13;2*1-2/h4-5,7-9,12H,1-3,6,10H2,(H,25,27);2*1H2
InChIKeyPRTWALJYZXKGQD-UHFFFAOYSA-N
MW444.40 g/mol
LogP4.45
Rot. Bonds3

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

4-fluoro-3-(3-fluoroazepan-1-yl)-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde (PubChem CID 144890664) has the molecular formula C21H21F5N2O3 and a molecular weight of 444.40 g/mol. Its IUPAC name is 4-fluoro-3-(3-fluoroazepan-1-yl)-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde.

Molecular Properties

Compound Name4-fluoro-3-(3-fluoroazepan-1-yl)-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde
PubChem CID144890664
Molecular FormulaC21H21F5N2O3
Molecular Weight444.40 g/mol
Exact Mass444.15
IUPAC Name4-fluoro-3-(3-fluoroazepan-1-yl)-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde
SMILESC=O.C=O.O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(F)c(N2CCCCC(F)C2)c1
InChIInChI=1S/C19H17F5N2O.2CH2O/c20-12-3-1-2-6-26(10-12)17-7-11(4-5-14(17)21)19(27)25-13-8-15(22)18(24)16(23)9-13;2*1-2/h4-5,7-9,12H,1-3,6,10H2,(H,25,27);2*1H2
InChIKeyPRTWALJYZXKGQD-UHFFFAOYSA-N
XLogP4.45
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 118230075
3-(4,4-difluoro-5-hydroxyazepan-1-yl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde
CID 144890710
N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-3-methylazepan-1-yl)-4-fluorobenzamide
CID 144890862
3-[(3S)-3-aminopyrrolidin-1-yl]sulfonyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 146301309
4-fluoro-3-(4-fluoro-5-hydroxyazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 122547391
(5aR)-N-(3,4-difluorophenyl)-5-methyl-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 99749532
[(2R)-1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpiperidin-2-yl]methylcarbamic acid
CID 146301412
3,4-dihydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 103957233
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(1,4-thiazepan-4-yl)benzamide
CID 144890778
3,4-difluoro-N-(3-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 38117000
[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid
CID 146301441
4-(fluoromethyl)-3-(3-hydroxy-4-methylazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 122547327

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(3-fluoroazepan-1-yl)-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde?
The IUPAC name of 4-fluoro-3-(3-fluoroazepan-1-yl)-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde (CID 144890664) is 4-fluoro-3-(3-fluoroazepan-1-yl)-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde.
What is the SMILES notation for 4-fluoro-3-(3-fluoroazepan-1-yl)-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde?
The canonical SMILES for 4-fluoro-3-(3-fluoroazepan-1-yl)-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde is C=O.C=O.O=C(Nc1cc(F)c(F)c(F)c1)c1ccc(F)c(N2CCCCC(F)C2)c1.
What is the InChIKey of 4-fluoro-3-(3-fluoroazepan-1-yl)-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde?
The InChIKey is PRTWALJYZXKGQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N2O.2CH2O/c20-12-3-1-2-6-26(10-12)17-7-11(4-5-14(17)21)19(27)25-13-8-15(22)18(24)16(23)9-13;2*1-2/h4-5,7-9,12H,1-3,6,10H2,(H,25,27);2*1H2.
What are the key properties of 4-fluoro-3-(3-fluoroazepan-1-yl)-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde?
4-fluoro-3-(3-fluoroazepan-1-yl)-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde has a molecular weight of 444.40 g/mol, XLogP of 4.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(3-fluoroazepan-1-yl)-N-(3,4,5-trifluorophenyl)benzamide;formaldehyde is sourced from PubChem (CID 144890664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).