N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-fluorobenzamide

C26H28ClFN4O3 — CID 118550171

IUPACN-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-fluorobenzamide
SMILESCc1c(CN2CCN(C(=O)[C@@H]3CCCO3)[C@@H](C)C2)cc(Cl)cc1NC(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C26H28ClFN4O3/c1-16-14-31(7-8-32(16)26(34)24-4-3-9-35-24)15-20-11-21(27)12-23(17(20)2)30-25(33)18-5-6-22(28)19(10-18)13-29/h5-6,10-12,16,24H,3-4,7-9,14-15H2,1-2H3,(H,30,33)/t16-,24-/m0/s1
InChIKeyXCLJMHRWMWSOFW-FYSMJZIKSA-N
MW498.99 g/mol
LogP4.12
Rot. Bonds5

About N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-fluorobenzamide

N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-fluorobenzamide (PubChem CID 118550171) has the molecular formula C26H28ClFN4O3 and a molecular weight of 498.99 g/mol. Its IUPAC name is N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-fluorobenzamide
PubChem CID118550171
Molecular FormulaC26H28ClFN4O3
Molecular Weight498.99 g/mol
Exact Mass498.18
IUPAC NameN-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-fluorobenzamide
SMILESCc1c(CN2CCN(C(=O)[C@@H]3CCCO3)[C@@H](C)C2)cc(Cl)cc1NC(=O)c1ccc(F)c(C#N)c1
InChIInChI=1S/C26H28ClFN4O3/c1-16-14-31(7-8-32(16)26(34)24-4-3-9-35-24)15-20-11-21(27)12-23(17(20)2)30-25(33)18-5-6-22(28)19(10-18)13-29/h5-6,10-12,16,24H,3-4,7-9,14-15H2,1-2H3,(H,30,33)/t16-,24-/m0/s1
InChIKeyXCLJMHRWMWSOFW-FYSMJZIKSA-N
XLogP4.12
TPSA85.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.99
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-methylbenzamide
CID 118550191
tert-butyl 4-[[5-chloro-3-[(3-cyano-4-fluorobenzoyl)amino]-2-methylphenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 118542551
5-chloro-N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
CID 118542577
2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(3-fluoro-5-methylphenyl)ethanone
CID 160840217
N-[5-chloro-3-[[4-(cyclopentanecarbonyl)-3-methylpiperazin-1-yl]methyl]-2-methylphenyl]-2-cyanopyridine-4-carboxamide
CID 118541235
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3S)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-cyano-6-methylpyridine-3-carboxamide
CID 118550190
3-cyano-N-[3-[[4-(cyclopentanecarbonyl)piperazin-1-yl]methyl]-5-fluoro-2-methylphenyl]-4-fluorobenzamide
CID 126712151
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-5-fluoropyridine-3-carboxamide
CID 118550168
2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-fluoro-6-isocyano-3-pyridinyl)ethanone
CID 161444414
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(3R)-oxolane-3-carbonyl]piperazin-1-yl]methyl]phenyl]-6-methylpyridine-3-carboxamide
CID 118550238
2-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2R)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-1-(5-chloro-6-methyl-3-pyridinyl)ethanone
CID 158293963
[4-[(5-fluoro-2-methyl-3-nitrophenyl)methyl]-2-methylpiperazin-1-yl]-(oxolan-2-yl)methanone
CID 126744668

Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-fluorobenzamide?
The IUPAC name of N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-fluorobenzamide (CID 118550171) is N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-fluorobenzamide.
What is the SMILES notation for N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-fluorobenzamide?
The canonical SMILES for N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-fluorobenzamide is Cc1c(CN2CCN(C(=O)[C@@H]3CCCO3)[C@@H](C)C2)cc(Cl)cc1NC(=O)c1ccc(F)c(C#N)c1.
What is the InChIKey of N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-fluorobenzamide?
The InChIKey is XCLJMHRWMWSOFW-FYSMJZIKSA-N. The full InChI is InChI=1S/C26H28ClFN4O3/c1-16-14-31(7-8-32(16)26(34)24-4-3-9-35-24)15-20-11-21(27)12-23(17(20)2)30-25(33)18-5-6-22(28)19(10-18)13-29/h5-6,10-12,16,24H,3-4,7-9,14-15H2,1-2H3,(H,30,33)/t16-,24-/m0/s1.
What are the key properties of N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-fluorobenzamide?
N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-fluorobenzamide has a molecular weight of 498.99 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-methyl-3-[[(3S)-3-methyl-4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]methyl]phenyl]-3-cyano-4-fluorobenzamide is sourced from PubChem (CID 118550171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).