[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone

C29H34Cl2F3N5O2 — CID 59448268

IUPAC[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
SMILESCCN(C[C@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1)c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C29H34Cl2F3N5O2/c1-3-37(27-35-13-21(14-36-27)29(32,33)34)15-20-16-39(17-22(20)19-4-5-23(30)24(31)12-19)25(40)18-6-10-38(11-7-18)26(41)28(2)8-9-28/h4-5,12-14,18,20,22H,3,6-11,15-17H2,1-2H3/t20-,22+/m0/s1
InChIKeyWMESPZROSQAZTB-RBBKRZOGSA-N
MW612.52 g/mol
LogP5.91
Rot. Bonds7

About [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone

[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone (PubChem CID 59448268) has the molecular formula C29H34Cl2F3N5O2 and a molecular weight of 612.52 g/mol. Its IUPAC name is [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone.

Molecular Properties

Compound Name[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
PubChem CID59448268
Molecular FormulaC29H34Cl2F3N5O2
Molecular Weight612.52 g/mol
Exact Mass611.20
IUPAC Name[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone
SMILESCCN(C[C@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1)c1ncc(C(F)(F)F)cn1
InChIInChI=1S/C29H34Cl2F3N5O2/c1-3-37(27-35-13-21(14-36-27)29(32,33)34)15-20-16-39(17-22(20)19-4-5-23(30)24(31)12-19)25(40)18-6-10-38(11-7-18)26(41)28(2)8-9-28/h4-5,12-14,18,20,22H,3,6-11,15-17H2,1-2H3/t20-,22+/m0/s1
InChIKeyWMESPZROSQAZTB-RBBKRZOGSA-N
XLogP5.91
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.52
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The IUPAC name of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone (CID 59448268) is [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone.
What is the SMILES notation for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The canonical SMILES for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone is CCN(C[C@H]1CN(C(=O)C2CCN(C(=O)C3(C)CC3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1)c1ncc(C(F)(F)F)cn1.
What is the InChIKey of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
The InChIKey is WMESPZROSQAZTB-RBBKRZOGSA-N. The full InChI is InChI=1S/C29H34Cl2F3N5O2/c1-3-37(27-35-13-21(14-36-27)29(32,33)34)15-20-16-39(17-22(20)19-4-5-23(30)24(31)12-19)25(40)18-6-10-38(11-7-18)26(41)28(2)8-9-28/h4-5,12-14,18,20,22H,3,6-11,15-17H2,1-2H3/t20-,22+/m0/s1.
What are the key properties of [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone?
[(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone has a molecular weight of 612.52 g/mol, XLogP of 5.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-(3,4-dichlorophenyl)-4-[[ethyl-[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]pyrrolidin-1-yl]-[1-(1-methylcyclopropanecarbonyl)piperidin-4-yl]methanone is sourced from PubChem (CID 59448268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).