N-(3-chloro-4-fluorophenyl)-4-(2-fluoroethyl)-3-(4-hydroxyazepan-1-yl)benzamide;formaldehyde

C23H27ClF2N2O4 — CID 144890678

IUPACN-(3-chloro-4-fluorophenyl)-4-(2-fluoroethyl)-3-(4-hydroxyazepan-1-yl)benzamide;formaldehyde
SMILESC=O.C=O.O=C(Nc1ccc(F)c(Cl)c1)c1ccc(CCF)c(N2CCCC(O)CC2)c1
InChIInChI=1S/C21H23ClF2N2O2.2CH2O/c22-18-13-16(5-6-19(18)24)25-21(28)15-4-3-14(7-9-23)20(12-15)26-10-1-2-17(27)8-11-26;2*1-2/h3-6,12-13,17,27H,1-2,7-11H2,(H,25,28);2*1H2
InChIKeyHMTUKBNAKNXGJS-UHFFFAOYSA-N
MW468.93 g/mol
LogP4.22
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-4-(2-fluoroethyl)-3-(4-hydroxyazepan-1-yl)benzamide;formaldehyde

N-(3-chloro-4-fluorophenyl)-4-(2-fluoroethyl)-3-(4-hydroxyazepan-1-yl)benzamide;formaldehyde (PubChem CID 144890678) has the molecular formula C23H27ClF2N2O4 and a molecular weight of 468.93 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-(2-fluoroethyl)-3-(4-hydroxyazepan-1-yl)benzamide;formaldehyde.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-(2-fluoroethyl)-3-(4-hydroxyazepan-1-yl)benzamide;formaldehyde
PubChem CID144890678
Molecular FormulaC23H27ClF2N2O4
Molecular Weight468.93 g/mol
Exact Mass468.16
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-(2-fluoroethyl)-3-(4-hydroxyazepan-1-yl)benzamide;formaldehyde
SMILESC=O.C=O.O=C(Nc1ccc(F)c(Cl)c1)c1ccc(CCF)c(N2CCCC(O)CC2)c1
InChIInChI=1S/C21H23ClF2N2O2.2CH2O/c22-18-13-16(5-6-19(18)24)25-21(28)15-4-3-14(7-9-23)20(12-15)26-10-1-2-17(27)8-11-26;2*1-2/h3-6,12-13,17,27H,1-2,7-11H2,(H,25,28);2*1H2
InChIKeyHMTUKBNAKNXGJS-UHFFFAOYSA-N
XLogP4.22
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.93
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-fluorophenyl)-4-fluoro-3-(1,4-thiazepan-4-yl)benzamide
CID 144890778
N-(3-chloro-4-fluorophenyl)-3-(4-cyclopropyl-3-methylazepan-1-yl)-4-fluorobenzamide
CID 144890862
N-(4-chlorophenyl)-4-(4-hydroxypiperidin-1-yl)benzamide
CID 111331512
N-(3-chloro-4-fluorophenyl)-3-[(3S,4S)-3-fluoro-4-hydroxyazepan-1-yl]sulfonyl-4-(fluoromethyl)benzamide
CID 118230052
4-[(3-chloro-4-fluorophenyl)carbamoyl]benzoic acid
CID 43386528
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(1S,3S)-3-hydroxycycloheptyl]sulfanylbenzamide
CID 121364104
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-methylbenzamide;formaldehyde
CID 144890602
N-[4-[2-chloro-4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 67114493
N-(3-amino-4-ethylphenyl)-3-chloro-4-fluorobenzamide
CID 82874897
N-(3-chloro-4-fluorophenyl)-3-[(3R)-3-hydroxycycloheptyl]sulfanylbenzamide
CID 121370723
N-(3-chloro-4-fluorophenyl)-3-cyclohexylsulfanyl-4-propylbenzamide
CID 121391204
N-(3,4-difluorophenyl)-4-(fluoromethyl)-3-(3-hydroxy-6-methylazepan-1-yl)benzamide
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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(2-fluoroethyl)-3-(4-hydroxyazepan-1-yl)benzamide;formaldehyde?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-(2-fluoroethyl)-3-(4-hydroxyazepan-1-yl)benzamide;formaldehyde (CID 144890678) is N-(3-chloro-4-fluorophenyl)-4-(2-fluoroethyl)-3-(4-hydroxyazepan-1-yl)benzamide;formaldehyde.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-(2-fluoroethyl)-3-(4-hydroxyazepan-1-yl)benzamide;formaldehyde?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-(2-fluoroethyl)-3-(4-hydroxyazepan-1-yl)benzamide;formaldehyde is C=O.C=O.O=C(Nc1ccc(F)c(Cl)c1)c1ccc(CCF)c(N2CCCC(O)CC2)c1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-(2-fluoroethyl)-3-(4-hydroxyazepan-1-yl)benzamide;formaldehyde?
The InChIKey is HMTUKBNAKNXGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N2O2.2CH2O/c22-18-13-16(5-6-19(18)24)25-21(28)15-4-3-14(7-9-23)20(12-15)26-10-1-2-17(27)8-11-26;2*1-2/h3-6,12-13,17,27H,1-2,7-11H2,(H,25,28);2*1H2.
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-(2-fluoroethyl)-3-(4-hydroxyazepan-1-yl)benzamide;formaldehyde?
N-(3-chloro-4-fluorophenyl)-4-(2-fluoroethyl)-3-(4-hydroxyazepan-1-yl)benzamide;formaldehyde has a molecular weight of 468.93 g/mol, XLogP of 4.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-(2-fluoroethyl)-3-(4-hydroxyazepan-1-yl)benzamide;formaldehyde is sourced from PubChem (CID 144890678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).