N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide

C25H36ClFN4O3 — CID 138628361

IUPACN-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CC(C)(C)C)C(=O)N1CCN(C(=O)[C@@H]2CNC[C@H]2c2ccc(Cl)cc2F)[C@@H](C)C1
InChIInChI=1S/C25H36ClFN4O3/c1-15-14-30(24(34)22(29-16(2)32)11-25(3,4)5)8-9-31(15)23(33)20-13-28-12-19(20)18-7-6-17(26)10-21(18)27/h6-7,10,15,19-20,22,28H,8-9,11-14H2,1-5H3,(H,29,32)/t15-,19-,20+,22-/m0/s1
InChIKeyNGCJGBZVKBTBFG-KJLVNVKXSA-N
MW495.04 g/mol
LogP2.78
Rot. Bonds5

About N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide

N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide (PubChem CID 138628361) has the molecular formula C25H36ClFN4O3 and a molecular weight of 495.04 g/mol. Its IUPAC name is N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
PubChem CID138628361
Molecular FormulaC25H36ClFN4O3
Molecular Weight495.04 g/mol
Exact Mass494.25
IUPAC NameN-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
SMILESCC(=O)N[C@@H](CC(C)(C)C)C(=O)N1CCN(C(=O)[C@@H]2CNC[C@H]2c2ccc(Cl)cc2F)[C@@H](C)C1
InChIInChI=1S/C25H36ClFN4O3/c1-15-14-30(24(34)22(29-16(2)32)11-25(3,4)5)8-9-31(15)23(33)20-13-28-12-19(20)18-7-6-17(26)10-21(18)27/h6-7,10,15,19-20,22,28H,8-9,11-14H2,1-5H3,(H,29,32)/t15-,19-,20+,22-/m0/s1
InChIKeyNGCJGBZVKBTBFG-KJLVNVKXSA-N
XLogP2.78
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.04
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide?
The IUPAC name of N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide (CID 138628361) is N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide.
What is the SMILES notation for N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide?
The canonical SMILES for N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide is CC(=O)N[C@@H](CC(C)(C)C)C(=O)N1CCN(C(=O)[C@@H]2CNC[C@H]2c2ccc(Cl)cc2F)[C@@H](C)C1.
What is the InChIKey of N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide?
The InChIKey is NGCJGBZVKBTBFG-KJLVNVKXSA-N. The full InChI is InChI=1S/C25H36ClFN4O3/c1-15-14-30(24(34)22(29-16(2)32)11-25(3,4)5)8-9-31(15)23(33)20-13-28-12-19(20)18-7-6-17(26)10-21(18)27/h6-7,10,15,19-20,22,28H,8-9,11-14H2,1-5H3,(H,29,32)/t15-,19-,20+,22-/m0/s1.
What are the key properties of N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide?
N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide has a molecular weight of 495.04 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide is sourced from PubChem (CID 138628361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).