N-[(3R)-1-[4-[(3S)-2-oxo-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]phenyl]pyrrolidin-3-yl]acetamide

C27H30F3N3O3 — CID 159119575

IUPACN-[(3R)-1-[4-[(3S)-2-oxo-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]phenyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2ccc(N3CCC[C@@H](CC(=O)Cc4ccc(C(F)(F)F)cc4)C3=O)cc2)C1
InChIInChI=1S/C27H30F3N3O3/c1-18(34)31-22-12-14-32(17-22)23-8-10-24(11-9-23)33-13-2-3-20(26(33)36)16-25(35)15-19-4-6-21(7-5-19)27(28,29)30/h4-11,20,22H,2-3,12-17H2,1H3,(H,31,34)/t20-,22+/m0/s1
InChIKeyKFNDFBBROHPGBZ-RBBKRZOGSA-N
MW501.55 g/mol
LogP4.37
Rot. Bonds7

About N-[(3R)-1-[4-[(3S)-2-oxo-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]phenyl]pyrrolidin-3-yl]acetamide

N-[(3R)-1-[4-[(3S)-2-oxo-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]phenyl]pyrrolidin-3-yl]acetamide (PubChem CID 159119575) has the molecular formula C27H30F3N3O3 and a molecular weight of 501.55 g/mol. Its IUPAC name is N-[(3R)-1-[4-[(3S)-2-oxo-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]phenyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[4-[(3S)-2-oxo-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]phenyl]pyrrolidin-3-yl]acetamide
PubChem CID159119575
Molecular FormulaC27H30F3N3O3
Molecular Weight501.55 g/mol
Exact Mass501.22
IUPAC NameN-[(3R)-1-[4-[(3S)-2-oxo-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]phenyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2ccc(N3CCC[C@@H](CC(=O)Cc4ccc(C(F)(F)F)cc4)C3=O)cc2)C1
InChIInChI=1S/C27H30F3N3O3/c1-18(34)31-22-12-14-32(17-22)23-8-10-24(11-9-23)33-13-2-3-20(26(33)36)16-25(35)15-19-4-6-21(7-5-19)27(28,29)30/h4-11,20,22H,2-3,12-17H2,1H3,(H,31,34)/t20-,22+/m0/s1
InChIKeyKFNDFBBROHPGBZ-RBBKRZOGSA-N
XLogP4.37
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-[4-(4-hydroxyoxolan-3-yl)phenyl]-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-2-one
CID 157494053
(2S)-2-hydroxy-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]propanamide
CID 97337783
2-[4-(trifluoromethyl)phenyl]-N-[1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide
CID 146302539
N-[1-(4-aminophenyl)pyrrolidin-3-yl]acetamide;dihydrochloride
CID 21087634
1-[(3R)-1-[4-(3-hydroxypiperidin-1-yl)phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 154971350
2-[4-(4-methylpiperazin-1-yl)phenyl]-N-[(3R)-1-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]acetamide
CID 146302608
N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]acetamide
CID 47282597
N-[(3R)-1-(6-methyl-3-pyridinyl)pyrrolidin-3-yl]-2-[4-(trifluoromethyl)phenyl]propanamide
CID 165043198
2-pyridin-2-yl-N-[(3R)-1-[4-(trifluoromethyl)phenyl]piperidin-3-yl]acetamide
CID 58834511
(3S)-N-cyclohexyl-1-[4-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 58585895
N-[(3S)-1-[4-[4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]sulfonylphenyl]pyrrolidin-3-yl]acetamide
CID 170267045
5-methyl-N-[(3S)-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]-1H-pyrazole-4-carboxamide
CID 97214039

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[4-[(3S)-2-oxo-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]phenyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[4-[(3S)-2-oxo-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]phenyl]pyrrolidin-3-yl]acetamide (CID 159119575) is N-[(3R)-1-[4-[(3S)-2-oxo-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]phenyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[4-[(3S)-2-oxo-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]phenyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[4-[(3S)-2-oxo-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]phenyl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CCN(c2ccc(N3CCC[C@@H](CC(=O)Cc4ccc(C(F)(F)F)cc4)C3=O)cc2)C1.
What is the InChIKey of N-[(3R)-1-[4-[(3S)-2-oxo-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]phenyl]pyrrolidin-3-yl]acetamide?
The InChIKey is KFNDFBBROHPGBZ-RBBKRZOGSA-N. The full InChI is InChI=1S/C27H30F3N3O3/c1-18(34)31-22-12-14-32(17-22)23-8-10-24(11-9-23)33-13-2-3-20(26(33)36)16-25(35)15-19-4-6-21(7-5-19)27(28,29)30/h4-11,20,22H,2-3,12-17H2,1H3,(H,31,34)/t20-,22+/m0/s1.
What are the key properties of N-[(3R)-1-[4-[(3S)-2-oxo-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]phenyl]pyrrolidin-3-yl]acetamide?
N-[(3R)-1-[4-[(3S)-2-oxo-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]phenyl]pyrrolidin-3-yl]acetamide has a molecular weight of 501.55 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[4-[(3S)-2-oxo-3-[2-oxo-3-[4-(trifluoromethyl)phenyl]propyl]piperidin-1-yl]phenyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 159119575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).