cyclopropyl-[(3S)-3-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone

C17H23F3N4O — CID 95555725

IUPACcyclopropyl-[(3S)-3-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESO=C(C1CC1)N1CCC[C@@H](CNc2nccc(CCC(F)(F)F)n2)C1
InChIInChI=1S/C17H23F3N4O/c18-17(19,20)7-5-14-6-8-21-16(23-14)22-10-12-2-1-9-24(11-12)15(25)13-3-4-13/h6,8,12-13H,1-5,7,9-11H2,(H,21,22,23)/t12-/m0/s1
InChIKeyRLGJDYJWJKSMOW-LBPRGKRZSA-N
MW356.39 g/mol
LogP3.03
Rot. Bonds6

About cyclopropyl-[(3S)-3-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone

cyclopropyl-[(3S)-3-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (PubChem CID 95555725) has the molecular formula C17H23F3N4O and a molecular weight of 356.39 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
PubChem CID95555725
Molecular FormulaC17H23F3N4O
Molecular Weight356.39 g/mol
Exact Mass356.18
IUPAC Namecyclopropyl-[(3S)-3-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone
SMILESO=C(C1CC1)N1CCC[C@@H](CNc2nccc(CCC(F)(F)F)n2)C1
InChIInChI=1S/C17H23F3N4O/c18-17(19,20)7-5-14-6-8-21-16(23-14)22-10-12-2-1-9-24(11-12)15(25)13-3-4-13/h6,8,12-13H,1-5,7,9-11H2,(H,21,22,23)/t12-/m0/s1
InChIKeyRLGJDYJWJKSMOW-LBPRGKRZSA-N
XLogP3.03
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze cyclopropyl-[(3S)-3-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

tert-butyl (3R)-3-[[(4-methylpyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 95732016
cyclopropyl-[(3R)-3-[[(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]methanone
CID 95724133
1-[(3R)-3-[[[4-(ethylamino)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-2-methylpropan-1-one
CID 95120094
N-[[(3R)-1-methylpiperidin-3-yl]methyl]-4-(trifluoromethyl)pyrimidin-2-amine
CID 95334464
N-[[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]methyl]-4-pyridin-4-ylpiperazine-1-carboxamide
CID 126453634
tert-butyl 3-[[2-[(5-methylpyrazin-2-yl)methylamino]pyrimidin-4-yl]methyl]piperidine-1-carboxylate
CID 46941875
(3R)-N-methyl-1-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]pyrrolidine-3-carboxamide
CID 95548875
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 86329315
oxan-4-yl-[(3R)-3-(pyridin-2-ylmethyl)piperidin-1-yl]methanone
CID 95845794
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methylamino]methyl]piperidine-1-carboxylate
CID 97172343
2-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidine-4-carboxylic acid
CID 107553329
cyclooctyl-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 65023448

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone (CID 95555725) is cyclopropyl-[(3S)-3-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is O=C(C1CC1)N1CCC[C@@H](CNc2nccc(CCC(F)(F)F)n2)C1.
What is the InChIKey of cyclopropyl-[(3S)-3-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
The InChIKey is RLGJDYJWJKSMOW-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23F3N4O/c18-17(19,20)7-5-14-6-8-21-16(23-14)22-10-12-2-1-9-24(11-12)15(25)13-3-4-13/h6,8,12-13H,1-5,7,9-11H2,(H,21,22,23)/t12-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone has a molecular weight of 356.39 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[[[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 95555725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).