(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

C42H55F3N4O2 — CID 159258198

IUPAC(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
SMILESCCC[C@H](CC(=O)NCC(C)(C)C)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H](CCC(F)(F)F)CC(=O)NCC(C)(C)C)C4)cc3)cc2)C1
InChIInChI=1S/C42H55F3N4O2/c1-8-9-32(22-38(50)48-26-40(2,3)4)36-20-34(24-46-36)30-14-10-28(11-15-30)29-12-16-31(17-13-29)35-21-37(47-25-35)33(18-19-42(43,44)45)23-39(51)49-27-41(5,6)7/h10-17,24-25,32-33H,8-9,18-23,26-27H2,1-7H3,(H,48,50)(H,49,51)/t32-,33-/m1/s1
InChIKeyOWWDHUAWYPTMNN-CZNDPXEESA-N
MW704.92 g/mol
LogP10.20
Rot. Bonds15

About (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

(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 (PubChem CID 159258198) has the molecular formula C42H55F3N4O2 and a molecular weight of 704.92 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159258198
Molecular FormulaC42H55F3N4O2
Molecular Weight704.92 g/mol
Exact Mass704.43
IUPAC Name(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
SMILESCCC[C@H](CC(=O)NCC(C)(C)C)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H](CCC(F)(F)F)CC(=O)NCC(C)(C)C)C4)cc3)cc2)C1
InChIInChI=1S/C42H55F3N4O2/c1-8-9-32(22-38(50)48-26-40(2,3)4)36-20-34(24-46-36)30-14-10-28(11-15-30)29-12-16-31(17-13-29)35-21-37(47-25-35)33(18-19-42(43,44)45)23-39(51)49-27-41(5,6)7/h10-17,24-25,32-33H,8-9,18-23,26-27H2,1-7H3,(H,48,50)(H,49,51)/t32-,33-/m1/s1
InChIKeyOWWDHUAWYPTMNN-CZNDPXEESA-N
XLogP10.20
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.92
LogP ≤ 510.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC[C@H](CC(=O)NCC(C)(C)C)C1=NC=C(c2ccc(-c3ccc(C4=CN=C([C@H](CCC(F)(F)F)CC(=O)NCC(C)(C)C)C4)cc3)cc2)C1.
What is the InChIKey of (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?
The InChIKey is OWWDHUAWYPTMNN-CZNDPXEESA-N. The full InChI is InChI=1S/C42H55F3N4O2/c1-8-9-32(22-38(50)48-26-40(2,3)4)36-20-34(24-46-36)30-14-10-28(11-15-30)29-12-16-31(17-13-29)35-21-37(47-25-35)33(18-19-42(43,44)45)23-39(51)49-27-41(5,6)7/h10-17,24-25,32-33H,8-9,18-23,26-27H2,1-7H3,(H,48,50)(H,49,51)/t32-,33-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 704.92 g/mol, XLogP of 10.20, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159258198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).