benzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate

C19H21ClF2N4O2 — CID 130342154

IUPACbenzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CC(F)(F)CN(C(=O)OCc2ccccc2)[C@@H]1CNc1ncc(Cl)cn1
InChIInChI=1S/C19H21ClF2N4O2/c1-13-7-19(21,22)12-26(18(27)28-11-14-5-3-2-4-6-14)16(13)10-25-17-23-8-15(20)9-24-17/h2-6,8-9,13,16H,7,10-12H2,1H3,(H,23,24,25)/t13-,16-/m1/s1
InChIKeyVIFBMOWVLQKSMC-CZUORRHYSA-N
MW410.85 g/mol
LogP4.22
Rot. Bonds5

About benzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate

benzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate (PubChem CID 130342154) has the molecular formula C19H21ClF2N4O2 and a molecular weight of 410.85 g/mol. Its IUPAC name is benzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate
PubChem CID130342154
Molecular FormulaC19H21ClF2N4O2
Molecular Weight410.85 g/mol
Exact Mass410.13
IUPAC Namebenzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate
SMILESC[C@@H]1CC(F)(F)CN(C(=O)OCc2ccccc2)[C@@H]1CNc1ncc(Cl)cn1
InChIInChI=1S/C19H21ClF2N4O2/c1-13-7-19(21,22)12-26(18(27)28-11-14-5-3-2-4-6-14)16(13)10-25-17-23-8-15(20)9-24-17/h2-6,8-9,13,16H,7,10-12H2,1H3,(H,23,24,25)/t13-,16-/m1/s1
InChIKeyVIFBMOWVLQKSMC-CZUORRHYSA-N
XLogP4.22
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.85
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze benzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate with MolForge

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Related Compounds

benzyl (2R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-3,3-difluoropyrrolidine-1-carboxylate
CID 118891987
[2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-chloro-2-pyrimidin-2-ylphenyl)methanone
CID 147249902
1-O-benzyl 2-O-methyl 4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 21054036
benzyl 2-cyano-4,4-difluoropyrrolidine-1-carboxylate
CID 21098167
1-O-benzyl 2-O-methyl (2R)-4,4-difluoropyrrolidine-1,2-dicarboxylate
CID 95180475
benzyl (2S)-2-carbamoyl-4,4-difluoropyrrolidine-1-carboxylate
CID 58786847
benzyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 167742193
benzyl (2S)-4,4-difluoro-2-(N'-hydroxycarbamimidoyl)pyrrolidine-1-carboxylate
CID 86609167
2-amino-1-[5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-4-methylimino-3-phenylbut-2-en-1-one
CID 153264876
[(2S)-5,5-difluoro-3-methyl-2-[(pyrimidin-2-ylamino)methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-oxazol-4-yl)methanone
CID 167042756
[(2S,3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
CID 130341763
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate (CID 130342154) is benzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate is C[C@@H]1CC(F)(F)CN(C(=O)OCc2ccccc2)[C@@H]1CNc1ncc(Cl)cn1.
What is the InChIKey of benzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate?
The InChIKey is VIFBMOWVLQKSMC-CZUORRHYSA-N. The full InChI is InChI=1S/C19H21ClF2N4O2/c1-13-7-19(21,22)12-26(18(27)28-11-14-5-3-2-4-6-14)16(13)10-25-17-23-8-15(20)9-24-17/h2-6,8-9,13,16H,7,10-12H2,1H3,(H,23,24,25)/t13-,16-/m1/s1.
What are the key properties of benzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate?
benzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate has a molecular weight of 410.85 g/mol, XLogP of 4.22, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 130342154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).