(3R)-1-(4-fluoropiperidin-1-yl)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexan-1-one

C42H52F2N4O2 — CID 148540786

IUPAC(3R)-1-(4-fluoropiperidin-1-yl)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexan-1-one
SMILESCCC[C@H](CC(=O)N1CCC(F)CC1)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H](CCC)CC(=O)N5CCC(F)CC5)C4)cc3)cc2)C1
InChIInChI=1S/C42H52F2N4O2/c1-3-5-33(25-41(49)47-19-15-37(43)16-20-47)39-23-35(27-45-39)31-11-7-29(8-12-31)30-9-13-32(14-10-30)36-24-40(46-28-36)34(6-4-2)26-42(50)48-21-17-38(44)18-22-48/h7-14,27-28,33-34,37-38H,3-6,15-26H2,1-2H3/t33-,34-/m1/s1
InChIKeyMSCWFFXBIQJYHB-KKLWWLSJSA-N
MW682.90 g/mol
LogP9.26
Rot. Bonds13

About (3R)-1-(4-fluoropiperidin-1-yl)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexan-1-one

(3R)-1-(4-fluoropiperidin-1-yl)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexan-1-one (PubChem CID 148540786) has the molecular formula C42H52F2N4O2 and a molecular weight of 682.90 g/mol. Its IUPAC name is (3R)-1-(4-fluoropiperidin-1-yl)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexan-1-one.

Molecular Properties

Compound Name(3R)-1-(4-fluoropiperidin-1-yl)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexan-1-one
PubChem CID148540786
Molecular FormulaC42H52F2N4O2
Molecular Weight682.90 g/mol
Exact Mass682.41
IUPAC Name(3R)-1-(4-fluoropiperidin-1-yl)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexan-1-one
SMILESCCC[C@H](CC(=O)N1CCC(F)CC1)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H](CCC)CC(=O)N5CCC(F)CC5)C4)cc3)cc2)C1
InChIInChI=1S/C42H52F2N4O2/c1-3-5-33(25-41(49)47-19-15-37(43)16-20-47)39-23-35(27-45-39)31-11-7-29(8-12-31)30-9-13-32(14-10-30)36-24-40(46-28-36)34(6-4-2)26-42(50)48-21-17-38(44)18-22-48/h7-14,27-28,33-34,37-38H,3-6,15-26H2,1-2H3/t33-,34-/m1/s1
InChIKeyMSCWFFXBIQJYHB-KKLWWLSJSA-N
XLogP9.26
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.90
LogP ≤ 59.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R)-1-(4-fluoropiperidin-1-yl)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(4-Tert-butylpiperazine-1-carbonyl)piperidin-1-yl]-6,6-bis(4-fluorophenyl)hexan-1-one
CID 24794809
3-Cyclohexyl-1-(4-propylpiperazin-1-yl)propan-1-one;1-(4-propylpiperazin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 69022303
1-[1-[2-[4-(5-fluoro-7H-indol-3-yl)piperidin-1-yl]ethyl]-4,6,7,8-tetrahydro-3H-isoquinolin-2-yl]-3-phenylpropan-1-one
CID 69849006
[1-Tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-[3-[(2-fluoro-4-methylphenyl)methyl]-2,6-dimethyl-2,3-dihydropyridin-4-yl]piperidin-1-yl]methanone
CID 123168532
5-[(3,4-difluorophenyl)methyl]-N-ethyl-7-[4-(4-ethyl-3-fluorophenyl)-4-methyl-5-prop-2-enylcyclohexa-1,5-dien-1-yl]-N-(3-ethyl-4,4,6-trimethylcyclohexen-1-yl)-3,4-dimethyl-4,5-dihydro-3H-azepine-2-carboxamide
CID 123754064
6-butyl-3-[4-(3,3-difluorohex-5-enyl)phenyl]-2-methyl-4,5-dihydro-3aH-pyrrolo[2,3-c]pyridin-7-one
CID 145568189
(3R)-N-(2,2-dimethylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2,2-dimethylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-6,6,6-trifluorohexanamide
CID 159258198
(3R)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-1-(4-methylpiperidin-1-yl)hexan-1-one
CID 157259243
N-[(1S)-2,2-dimethyl-1-[4-(4-methylphenyl)-3H-pyrrol-2-yl]propyl]-4,4-difluoro-N-methylcyclohexane-1-carboxamide
CID 158287100
cyclopentyl-[3-(5-phenyl-3H-pyrrol-2-yl)-5-(4-propan-2-ylphenyl)piperidin-1-yl]methanone
CID 68363413
(3S)-4-methyl-3-[4-[4-[4-[2-[(3S)-4-methyl-1-(2-methylpropylamino)-1-oxopentan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]-N-(2-methylpropyl)pentanamide
CID 148893237
(3R)-N-(2-methylpropyl)-3-[4-[4-[4-[2-[(3R)-1-(2-methylpropylamino)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexanamide
CID 157120495

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-fluoropiperidin-1-yl)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexan-1-one?
The IUPAC name of (3R)-1-(4-fluoropiperidin-1-yl)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexan-1-one (CID 148540786) is (3R)-1-(4-fluoropiperidin-1-yl)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexan-1-one.
What is the SMILES notation for (3R)-1-(4-fluoropiperidin-1-yl)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexan-1-one?
The canonical SMILES for (3R)-1-(4-fluoropiperidin-1-yl)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexan-1-one is CCC[C@H](CC(=O)N1CCC(F)CC1)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H](CCC)CC(=O)N5CCC(F)CC5)C4)cc3)cc2)C1.
What is the InChIKey of (3R)-1-(4-fluoropiperidin-1-yl)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexan-1-one?
The InChIKey is MSCWFFXBIQJYHB-KKLWWLSJSA-N. The full InChI is InChI=1S/C42H52F2N4O2/c1-3-5-33(25-41(49)47-19-15-37(43)16-20-47)39-23-35(27-45-39)31-11-7-29(8-12-31)30-9-13-32(14-10-30)36-24-40(46-28-36)34(6-4-2)26-42(50)48-21-17-38(44)18-22-48/h7-14,27-28,33-34,37-38H,3-6,15-26H2,1-2H3/t33-,34-/m1/s1.
What are the key properties of (3R)-1-(4-fluoropiperidin-1-yl)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexan-1-one?
(3R)-1-(4-fluoropiperidin-1-yl)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexan-1-one has a molecular weight of 682.90 g/mol, XLogP of 9.26, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-fluoropiperidin-1-yl)-3-[4-[4-[4-[2-[(3R)-1-(4-fluoropiperidin-1-yl)-1-oxohexan-3-yl]-3H-pyrrol-4-yl]phenyl]phenyl]-3H-pyrrol-2-yl]hexan-1-one is sourced from PubChem (CID 148540786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).