(3S)-3-[2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]-3-(3,5-difluorophenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide

C25H37F2N5O3 — CID 71084316

IUPAC(3S)-3-[2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]-3-(3,5-difluorophenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCCCCN1CC(C(=O)NC(Cc2cc(F)cc(F)c2)C[C@H]2CN(C(=O)N(C)C)CCN2)CC1=O
InChIInChI=1S/C25H37F2N5O3/c1-4-5-7-31-15-18(12-23(31)33)24(34)29-21(11-17-9-19(26)13-20(27)10-17)14-22-16-32(8-6-28-22)25(35)30(2)3/h9-10,13,18,21-22,28H,4-8,11-12,14-16H2,1-3H3,(H,29,34)/t18?,21?,22-/m0/s1
InChIKeyZVVMDUXQDVKZKU-UDJZJCJKSA-N
MW493.60 g/mol
LogP1.99
Rot. Bonds9

About (3S)-3-[2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]-3-(3,5-difluorophenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide

(3S)-3-[2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]-3-(3,5-difluorophenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide (PubChem CID 71084316) has the molecular formula C25H37F2N5O3 and a molecular weight of 493.60 g/mol. Its IUPAC name is (3S)-3-[2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]-3-(3,5-difluorophenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-[2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]-3-(3,5-difluorophenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide
PubChem CID71084316
Molecular FormulaC25H37F2N5O3
Molecular Weight493.60 g/mol
Exact Mass493.29
IUPAC Name(3S)-3-[2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]-3-(3,5-difluorophenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide
SMILESCCCCN1CC(C(=O)NC(Cc2cc(F)cc(F)c2)C[C@H]2CN(C(=O)N(C)C)CCN2)CC1=O
InChIInChI=1S/C25H37F2N5O3/c1-4-5-7-31-15-18(12-23(31)33)24(34)29-21(11-17-9-19(26)13-20(27)10-17)14-22-16-32(8-6-28-22)25(35)30(2)3/h9-10,13,18,21-22,28H,4-8,11-12,14-16H2,1-3H3,(H,29,34)/t18?,21?,22-/m0/s1
InChIKeyZVVMDUXQDVKZKU-UDJZJCJKSA-N
XLogP1.99
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-3-[2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]-3-(3,5-difluorophenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide with MolForge

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Related Compounds

BN-201
CID 66610682
(5R)-1-[(3R)-3-amino-4-(2,5-difluorophenyl)butanoyl]-5-methylimidazolidin-4-one
CID 23646442
N-cyclohexyl-1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 6497407
1-(1-Butanoylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea
CID 10112931
3-[4-(3,5-Difluorophenyl)cyclohexyl]-1-methyl-1-(1-propanoylpiperidin-4-yl)urea
CID 10272799
1-(1-Acetylpiperidin-4-yl)-3-[4-(3,5-difluorophenyl)cyclohexyl]-1-methylurea
CID 10293988
(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-((diethylamino)methyl)piperazin-2-one
CID 25056001
(R)-4-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)-3-((ethyl(methyl)amino)methyl)piperazin-2-one
CID 25056003
N-(((S)-1-((R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl)pyrrolidin-2-yl)methyl)-2-fluoro-2-methylpropanamide
CID 45101722
N-(2-(4-((3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl)piperazin-1-yl)-3,3-dimethylbutyl)-N-isopropylacetamide
CID 49862426
US10285989, Example 1
CID 145996093
US10285989, Example 26
CID 145996108

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]-3-(3,5-difluorophenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide?
The IUPAC name of (3S)-3-[2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]-3-(3,5-difluorophenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide (CID 71084316) is (3S)-3-[2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]-3-(3,5-difluorophenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (3S)-3-[2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]-3-(3,5-difluorophenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (3S)-3-[2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]-3-(3,5-difluorophenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide is CCCCN1CC(C(=O)NC(Cc2cc(F)cc(F)c2)C[C@H]2CN(C(=O)N(C)C)CCN2)CC1=O.
What is the InChIKey of (3S)-3-[2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]-3-(3,5-difluorophenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide?
The InChIKey is ZVVMDUXQDVKZKU-UDJZJCJKSA-N. The full InChI is InChI=1S/C25H37F2N5O3/c1-4-5-7-31-15-18(12-23(31)33)24(34)29-21(11-17-9-19(26)13-20(27)10-17)14-22-16-32(8-6-28-22)25(35)30(2)3/h9-10,13,18,21-22,28H,4-8,11-12,14-16H2,1-3H3,(H,29,34)/t18?,21?,22-/m0/s1.
What are the key properties of (3S)-3-[2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]-3-(3,5-difluorophenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide?
(3S)-3-[2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]-3-(3,5-difluorophenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide has a molecular weight of 493.60 g/mol, XLogP of 1.99, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]-3-(3,5-difluorophenyl)propyl]-N,N-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 71084316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).