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

C29H42ClFN4O4 — CID 138628353

IUPACN-[1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
SMILESCC(=O)NC(CC(C)(C)C)C(=O)N1CCN(C(=O)[C@@H]2CN([C@@H]3CCOC3)C[C@H]2c2ccc(Cl)cc2F)[C@@H](C)C1
InChIInChI=1S/C29H42ClFN4O4/c1-18-14-33(28(38)26(32-19(2)36)13-29(3,4)5)9-10-35(18)27(37)24-16-34(21-8-11-39-17-21)15-23(24)22-7-6-20(30)12-25(22)31/h6-7,12,18,21,23-24,26H,8-11,13-17H2,1-5H3,(H,32,36)/t18-,21+,23-,24+,26?/m0/s1
InChIKeyKOATYIKSIAEDSK-WICFFLACSA-N
MW565.13 g/mol
LogP3.28
Rot. Bonds6

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

N-[1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide (PubChem CID 138628353) has the molecular formula C29H42ClFN4O4 and a molecular weight of 565.13 g/mol. Its IUPAC name is N-[1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
PubChem CID138628353
Molecular FormulaC29H42ClFN4O4
Molecular Weight565.13 g/mol
Exact Mass564.29
IUPAC NameN-[1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide
SMILESCC(=O)NC(CC(C)(C)C)C(=O)N1CCN(C(=O)[C@@H]2CN([C@@H]3CCOC3)C[C@H]2c2ccc(Cl)cc2F)[C@@H](C)C1
InChIInChI=1S/C29H42ClFN4O4/c1-18-14-33(28(38)26(32-19(2)36)13-29(3,4)5)9-10-35(18)27(37)24-16-34(21-8-11-39-17-21)15-23(24)22-7-6-20(30)12-25(22)31/h6-7,12,18,21,23-24,26H,8-11,13-17H2,1-5H3,(H,32,36)/t18-,21+,23-,24+,26?/m0/s1
InChIKeyKOATYIKSIAEDSK-WICFFLACSA-N
XLogP3.28
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.13
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide?
The IUPAC name of N-[1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide (CID 138628353) is N-[1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide.
What is the SMILES notation for N-[1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide?
The canonical SMILES for N-[1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide is CC(=O)NC(CC(C)(C)C)C(=O)N1CCN(C(=O)[C@@H]2CN([C@@H]3CCOC3)C[C@H]2c2ccc(Cl)cc2F)[C@@H](C)C1.
What is the InChIKey of N-[1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide?
The InChIKey is KOATYIKSIAEDSK-WICFFLACSA-N. The full InChI is InChI=1S/C29H42ClFN4O4/c1-18-14-33(28(38)26(32-19(2)36)13-29(3,4)5)9-10-35(18)27(37)24-16-34(21-8-11-39-17-21)15-23(24)22-7-6-20(30)12-25(22)31/h6-7,12,18,21,23-24,26H,8-11,13-17H2,1-5H3,(H,32,36)/t18-,21+,23-,24+,26?/m0/s1.
What are the key properties of N-[1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide?
N-[1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide has a molecular weight of 565.13 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S)-4-[(3S,4R)-4-(4-chloro-2-fluorophenyl)-1-[(3R)-oxolan-3-yl]pyrrolidine-3-carbonyl]-3-methylpiperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]acetamide is sourced from PubChem (CID 138628353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).