cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

C33H43F6N5O3 — CID 88863972

IUPACcyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CC[C@H](O)C3)cn2)C[C@H](CC)N1C(=O)OC1CCCCC1
InChIInChI=1S/C33H43F6N5O3/c1-3-24-15-26(16-25(4-2)44(24)31(46)47-29-8-6-5-7-9-29)43(30-40-17-27(18-41-30)42-11-10-28(45)20-42)19-21-12-22(32(34,35)36)14-23(13-21)33(37,38)39/h12-14,17-18,24-26,28-29,45H,3-11,15-16,19-20H2,1-2H3/t24-,25+,26?,28-/m0/s1
InChIKeyNIHLEXDTSWMFOJ-BXGNMYTQSA-N
MW671.73 g/mol
LogP7.58
Rot. Bonds8

About cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 88863972) has the molecular formula C33H43F6N5O3 and a molecular weight of 671.73 g/mol. Its IUPAC name is cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

Compound Namecyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
PubChem CID88863972
Molecular FormulaC33H43F6N5O3
Molecular Weight671.73 g/mol
Exact Mass671.33
IUPAC Namecyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CC[C@H](O)C3)cn2)C[C@H](CC)N1C(=O)OC1CCCCC1
InChIInChI=1S/C33H43F6N5O3/c1-3-24-15-26(16-25(4-2)44(24)31(46)47-29-8-6-5-7-9-29)43(30-40-17-27(18-41-30)42-11-10-28(45)20-42)19-21-12-22(32(34,35)36)14-23(13-21)33(37,38)39/h12-14,17-18,24-26,28-29,45H,3-11,15-16,19-20H2,1-2H3/t24-,25+,26?,28-/m0/s1
InChIKeyNIHLEXDTSWMFOJ-BXGNMYTQSA-N
XLogP7.58
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.73
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The IUPAC name of cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 88863972) is cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.
What is the SMILES notation for cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The canonical SMILES for cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(N3CC[C@H](O)C3)cn2)C[C@H](CC)N1C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The InChIKey is NIHLEXDTSWMFOJ-BXGNMYTQSA-N. The full InChI is InChI=1S/C33H43F6N5O3/c1-3-24-15-26(16-25(4-2)44(24)31(46)47-29-8-6-5-7-9-29)43(30-40-17-27(18-41-30)42-11-10-28(45)20-42)19-21-12-22(32(34,35)36)14-23(13-21)33(37,38)39/h12-14,17-18,24-26,28-29,45H,3-11,15-16,19-20H2,1-2H3/t24-,25+,26?,28-/m0/s1.
What are the key properties of cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 671.73 g/mol, XLogP of 7.58, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-[(3S)-3-hydroxypyrrolidin-1-yl]pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 88863972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).