3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyridin-3-ylpropyl)benzamide

C32H31Cl2FN4O3S — CID 67072943

IUPAC3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyridin-3-ylpropyl)benzamide
SMILESCC(CNC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)c1cccnc1
InChIInChI=1S/C32H31Cl2FN4O3S/c1-21(24-4-3-13-36-18-24)17-37-32(40)25-14-28(35)16-29(15-25)39(43(2,41)42)30-19-38(20-30)31(22-5-9-26(33)10-6-22)23-7-11-27(34)12-8-23/h3-16,18,21,30-31H,17,19-20H2,1-2H3,(H,37,40)
InChIKeyUFYMGNZOVWVIDS-UHFFFAOYSA-N
MW641.60 g/mol
LogP6.30
Rot. Bonds10

About 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyridin-3-ylpropyl)benzamide

3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyridin-3-ylpropyl)benzamide (PubChem CID 67072943) has the molecular formula C32H31Cl2FN4O3S and a molecular weight of 641.60 g/mol. Its IUPAC name is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyridin-3-ylpropyl)benzamide.

Molecular Properties

Compound Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyridin-3-ylpropyl)benzamide
PubChem CID67072943
Molecular FormulaC32H31Cl2FN4O3S
Molecular Weight641.60 g/mol
Exact Mass640.15
IUPAC Name3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyridin-3-ylpropyl)benzamide
SMILESCC(CNC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)c1cccnc1
InChIInChI=1S/C32H31Cl2FN4O3S/c1-21(24-4-3-13-36-18-24)17-37-32(40)25-14-28(35)16-29(15-25)39(43(2,41)42)30-19-38(20-30)31(22-5-9-26(33)10-6-22)23-7-11-27(34)12-8-23/h3-16,18,21,30-31H,17,19-20H2,1-2H3,(H,37,40)
InChIKeyUFYMGNZOVWVIDS-UHFFFAOYSA-N
XLogP6.30
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.60
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxamide
CID 90060346
(14S)-14-[4-(6-acetyl-3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxamide
CID 90060546
(14S)-14-[4-(3-chloro-2-fluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxamide
CID 90060550
1-[[3-[(4-chlorobenzoyl)amino]phenyl]methyl]-N-(pyridin-4-ylmethyl)piperidine-4-carboxamide
CID 129626141
1-[[3-[(4-chlorobenzoyl)amino]phenyl]methyl]-N-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 129626142
1-[[3-[(4-chlorobenzoyl)amino]phenyl]methyl]-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide
CID 129626143
4-chloro-3-[(4-fluorophenyl)sulfonylamino]-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 16298440
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-(2-pyridinylmethyl)benzamide
CID 1117137
3-[4-[[(4-Chloro-2-fluorophenyl)-pyridin-3-ylmethyl]amino]piperidin-1-yl]benzamide
CID 56675882
(2S,3S)-2-amino-3-(4-chlorophenyl)-N-[5-fluoro-4-[2-[(2S,6S)-6-methyl-1-methylsulfonyl-piperazin-2-yl]ethyl]-3-pyridyl]-3-(3-fluorophenyl)propanamide
CID 117853031
N-[1-[4-[3-(4-chlorophenyl)-1-(methylamino)-1-oxopropan-2-yl]-3-oxo-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 10348724
N-[1-[4-[3-(4-chlorophenyl)-1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-propylpiperazin-1-yl]-3-(4-fluorophenyl)-1-oxopropan-2-yl]pyridine-4-carboxamide
CID 21901534

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyridin-3-ylpropyl)benzamide?
The IUPAC name of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyridin-3-ylpropyl)benzamide (CID 67072943) is 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyridin-3-ylpropyl)benzamide.
What is the SMILES notation for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyridin-3-ylpropyl)benzamide?
The canonical SMILES for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyridin-3-ylpropyl)benzamide is CC(CNC(=O)c1cc(F)cc(N(C2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)S(C)(=O)=O)c1)c1cccnc1.
What is the InChIKey of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyridin-3-ylpropyl)benzamide?
The InChIKey is UFYMGNZOVWVIDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31Cl2FN4O3S/c1-21(24-4-3-13-36-18-24)17-37-32(40)25-14-28(35)16-29(15-25)39(43(2,41)42)30-19-38(20-30)31(22-5-9-26(33)10-6-22)23-7-11-27(34)12-8-23/h3-16,18,21,30-31H,17,19-20H2,1-2H3,(H,37,40).
What are the key properties of 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyridin-3-ylpropyl)benzamide?
3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyridin-3-ylpropyl)benzamide has a molecular weight of 641.60 g/mol, XLogP of 6.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-methylsulfonylamino]-5-fluoro-N-(2-pyridin-3-ylpropyl)benzamide is sourced from PubChem (CID 67072943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).