5-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-5-methyl-3,4-bis(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one

C31H36F6N4O3 — CID 87436742

IUPAC5-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-5-methyl-3,4-bis(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one
SMILESCOCCCn1c(C)c(C(F)(F)F)c(C(F)(F)F)c1[C@@H]1CCCN(C(=O)C[C@H](N)Cc2ccc(-c3ccc(=O)[nH]c3)cc2)C1
InChIInChI=1S/C31H36F6N4O3/c1-19-27(30(32,33)34)28(31(35,36)37)29(41(19)13-4-14-44-2)23-5-3-12-40(18-23)26(43)16-24(38)15-20-6-8-21(9-7-20)22-10-11-25(42)39-17-22/h6-11,17,23-24H,3-5,12-16,18,38H2,1-2H3,(H,39,42)/t23-,24-/m1/s1
InChIKeyGKPVFOCRDSUXGH-DNQXCXABSA-N
MW626.64 g/mol
LogP5.89
Rot. Bonds10

About 5-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-5-methyl-3,4-bis(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one

5-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-5-methyl-3,4-bis(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one (PubChem CID 87436742) has the molecular formula C31H36F6N4O3 and a molecular weight of 626.64 g/mol. Its IUPAC name is 5-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-5-methyl-3,4-bis(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name5-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-5-methyl-3,4-bis(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one
PubChem CID87436742
Molecular FormulaC31H36F6N4O3
Molecular Weight626.64 g/mol
Exact Mass626.27
IUPAC Name5-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-5-methyl-3,4-bis(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one
SMILESCOCCCn1c(C)c(C(F)(F)F)c(C(F)(F)F)c1[C@@H]1CCCN(C(=O)C[C@H](N)Cc2ccc(-c3ccc(=O)[nH]c3)cc2)C1
InChIInChI=1S/C31H36F6N4O3/c1-19-27(30(32,33)34)28(31(35,36)37)29(41(19)13-4-14-44-2)23-5-3-12-40(18-23)26(43)16-24(38)15-20-6-8-21(9-7-20)22-10-11-25(42)39-17-22/h6-11,17,23-24H,3-5,12-16,18,38H2,1-2H3,(H,39,42)/t23-,24-/m1/s1
InChIKeyGKPVFOCRDSUXGH-DNQXCXABSA-N
XLogP5.89
TPSA93.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.64
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-5-methyl-3,4-bis(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one?
The IUPAC name of 5-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-5-methyl-3,4-bis(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one (CID 87436742) is 5-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-5-methyl-3,4-bis(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one.
What is the SMILES notation for 5-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-5-methyl-3,4-bis(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one?
The canonical SMILES for 5-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-5-methyl-3,4-bis(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one is COCCCn1c(C)c(C(F)(F)F)c(C(F)(F)F)c1[C@@H]1CCCN(C(=O)C[C@H](N)Cc2ccc(-c3ccc(=O)[nH]c3)cc2)C1.
What is the InChIKey of 5-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-5-methyl-3,4-bis(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one?
The InChIKey is GKPVFOCRDSUXGH-DNQXCXABSA-N. The full InChI is InChI=1S/C31H36F6N4O3/c1-19-27(30(32,33)34)28(31(35,36)37)29(41(19)13-4-14-44-2)23-5-3-12-40(18-23)26(43)16-24(38)15-20-6-8-21(9-7-20)22-10-11-25(42)39-17-22/h6-11,17,23-24H,3-5,12-16,18,38H2,1-2H3,(H,39,42)/t23-,24-/m1/s1.
What are the key properties of 5-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-5-methyl-3,4-bis(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one?
5-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-5-methyl-3,4-bis(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one has a molecular weight of 626.64 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2R)-2-amino-4-[(3R)-3-[1-(3-methoxypropyl)-5-methyl-3,4-bis(trifluoromethyl)pyrrol-2-yl]piperidin-1-yl]-4-oxobutyl]phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 87436742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).