N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzamide

C29H28F3N5O4S — CID 118465275

IUPACN-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzamide
SMILESCc1nnc(-c2ccc(Oc3cc(C(=O)N[C@H]4CC(=O)N(C5CC5)C4)ccc3CN3CC(C(F)(F)F)CC3=O)cc2)s1
InChIInChI=1S/C29H28F3N5O4S/c1-16-34-35-28(42-16)17-4-8-23(9-5-17)41-24-10-18(27(40)33-21-12-26(39)37(15-21)22-6-7-22)2-3-19(24)13-36-14-20(11-25(36)38)29(30,31)32/h2-5,8-10,20-22H,6-7,11-15H2,1H3,(H,33,40)/t20?,21-/m0/s1
InChIKeyFAGFOXQMUQUKNH-LBAQZLPGSA-N
MW599.64 g/mol
LogP4.71
Rot. Bonds8

About N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzamide

N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzamide (PubChem CID 118465275) has the molecular formula C29H28F3N5O4S and a molecular weight of 599.64 g/mol. Its IUPAC name is N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzamide
PubChem CID118465275
Molecular FormulaC29H28F3N5O4S
Molecular Weight599.64 g/mol
Exact Mass599.18
IUPAC NameN-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzamide
SMILESCc1nnc(-c2ccc(Oc3cc(C(=O)N[C@H]4CC(=O)N(C5CC5)C4)ccc3CN3CC(C(F)(F)F)CC3=O)cc2)s1
InChIInChI=1S/C29H28F3N5O4S/c1-16-34-35-28(42-16)17-4-8-23(9-5-17)41-24-10-18(27(40)33-21-12-26(39)37(15-21)22-6-7-22)2-3-19(24)13-36-14-20(11-25(36)38)29(30,31)32/h2-5,8-10,20-22H,6-7,11-15H2,1H3,(H,33,40)/t20?,21-/m0/s1
InChIKeyFAGFOXQMUQUKNH-LBAQZLPGSA-N
XLogP4.71
TPSA104.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.64
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(6-methoxypyridazin-3-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 118465430
3-[4-[cyclopropyl(methyl)carbamoyl]phenoxy]-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 123212836
N-cyclohexyl-4-[[(4S)-4-methyl-2-oxopyrrolidin-1-yl]methyl]-3-[4-(6-methylpyridazin-3-yl)phenoxy]benzamide
CID 118465336
N-(1-cyclopentylpiperidin-4-yl)-4-[(4-methyl-2-oxoimidazolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
CID 118454709
(4R)-1-cyclopropyl-4-[5-[3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]-1,2,4-oxadiazol-3-yl]pyrrolidin-2-one
CID 118465690
N-(4-methoxycyclohexyl)-4-[(2-oxopyrrolidin-1-yl)methyl]-3-[4-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)phenoxy]benzamide
CID 118465401
1-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-[5-(2-fluoropropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
CID 123506985
N-(1-cyclopentylpiperidin-4-yl)-3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-4-[[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]methyl]benzamide
CID 118465433
1-[[4-[3-(1-cyclopropyl-5-oxopyrrolidin-3-yl)-1,2,4-oxadiazol-5-yl]-2-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]phenyl]methyl]-4-methylpyrrolidin-2-one
CID 123947773
3-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenoxy]-N-(1-methylpyrrolidin-3-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 123598029
2-cyclopentyloxy-N-(1-cyclopropyl-5-oxopyrrolidin-3-yl)pyridine-4-carboxamide
CID 91815511
methyl 3-[4-[5-(2-methoxypropan-2-yl)-1,3,4-thiadiazol-2-yl]phenoxy]-4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 144948264

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzamide?
The IUPAC name of N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzamide (CID 118465275) is N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzamide.
What is the SMILES notation for N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzamide?
The canonical SMILES for N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzamide is Cc1nnc(-c2ccc(Oc3cc(C(=O)N[C@H]4CC(=O)N(C5CC5)C4)ccc3CN3CC(C(F)(F)F)CC3=O)cc2)s1.
What is the InChIKey of N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzamide?
The InChIKey is FAGFOXQMUQUKNH-LBAQZLPGSA-N. The full InChI is InChI=1S/C29H28F3N5O4S/c1-16-34-35-28(42-16)17-4-8-23(9-5-17)41-24-10-18(27(40)33-21-12-26(39)37(15-21)22-6-7-22)2-3-19(24)13-36-14-20(11-25(36)38)29(30,31)32/h2-5,8-10,20-22H,6-7,11-15H2,1H3,(H,33,40)/t20?,21-/m0/s1.
What are the key properties of N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzamide?
N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzamide has a molecular weight of 599.64 g/mol, XLogP of 4.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-3-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenoxy]-4-[[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzamide is sourced from PubChem (CID 118465275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).