ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine;4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid

C31H45F6N5O3 — CID 145433422

IUPACethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine;4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid
SMILESC=O.CC.CNCCc1ccc(C(F)(F)F)cc1.O=C(O)CCCC1CCN(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H25F3N4O2.C10H12F3N.C2H6.CH2O/c19-18(20,21)17-22-14(24-8-1-2-9-24)12-15(23-17)25-10-6-13(7-11-25)4-3-5-16(26)27;1-14-7-6-8-2-4-9(5-3-8)10(11,12)13;2*1-2/h12-13H,1-11H2,(H,26,27);2-5,14H,6-7H2,1H3;1-2H3;1H2
InChIKeyRUOMSSQFHBUOJZ-UHFFFAOYSA-N
MW649.72 g/mol
LogP6.88
Rot. Bonds9

About ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine;4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid

ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine;4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid (PubChem CID 145433422) has the molecular formula C31H45F6N5O3 and a molecular weight of 649.72 g/mol. Its IUPAC name is ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine;4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid.

Molecular Properties

Compound Nameethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine;4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid
PubChem CID145433422
Molecular FormulaC31H45F6N5O3
Molecular Weight649.72 g/mol
Exact Mass649.34
IUPAC Nameethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine;4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid
SMILESC=O.CC.CNCCc1ccc(C(F)(F)F)cc1.O=C(O)CCCC1CCN(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1
InChIInChI=1S/C18H25F3N4O2.C10H12F3N.C2H6.CH2O/c19-18(20,21)17-22-14(24-8-1-2-9-24)12-15(23-17)25-10-6-13(7-11-25)4-3-5-16(26)27;1-14-7-6-8-2-4-9(5-3-8)10(11,12)13;2*1-2/h12-13H,1-11H2,(H,26,27);2-5,14H,6-7H2,1H3;1-2H3;1H2
InChIKeyRUOMSSQFHBUOJZ-UHFFFAOYSA-N
XLogP6.88
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.72
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine;4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid with MolForge

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Related Compounds

(2S)-2-amino-3-[4-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]propanoic acid
CID 23633326
(2S)-2-amino-3-[4-[2-amino-6-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid
CID 23633462
2-Amino-3-[4-[2-amino-6-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]phenyl]propanoic acid
CID 66649277
2-Amino-3-[4-[2-amino-6-[3-[2-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]phenyl]propanoic acid
CID 74073563
4-(2,3-Difluorophenyl)-4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexane-1-carboxylic acid
CID 91075793
2-[4-[[[5-Fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid
CID 132112905
2-[4-[[[5-Fluoro-6-[2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]acetic acid
CID 132112924
2-[4-[[[5-fluoro-6-[(2R)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]acetic acid
CID 132113073
2-[4-[[[5-fluoro-6-[(2S)-2-[4-(trifluoromethyl)phenyl]pyrrolidin-1-yl]pyrimidin-4-yl]amino]methyl]phenyl]acetic acid
CID 132113201
2-[4-[[[6-[Cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid
CID 132166391
2-[4-[[[6-[[Cyclopropyl-[4-(trifluoromethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]cyclohexyl]acetic acid
CID 132166394
N-[2-(4-cyanophenyl)ethyl]formamide;N-[[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]methyl]acetamide
CID 145433258

Frequently Asked Questions

What is the IUPAC name of ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine;4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid?
The IUPAC name of ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine;4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid (CID 145433422) is ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine;4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid.
What is the SMILES notation for ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine;4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid?
The canonical SMILES for ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine;4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid is C=O.CC.CNCCc1ccc(C(F)(F)F)cc1.O=C(O)CCCC1CCN(c2cc(N3CCCC3)nc(C(F)(F)F)n2)CC1.
What is the InChIKey of ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine;4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid?
The InChIKey is RUOMSSQFHBUOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N4O2.C10H12F3N.C2H6.CH2O/c19-18(20,21)17-22-14(24-8-1-2-9-24)12-15(23-17)25-10-6-13(7-11-25)4-3-5-16(26)27;1-14-7-6-8-2-4-9(5-3-8)10(11,12)13;2*1-2/h12-13H,1-11H2,(H,26,27);2-5,14H,6-7H2,1H3;1-2H3;1H2.
What are the key properties of ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine;4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid?
ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine;4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid has a molecular weight of 649.72 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;N-methyl-2-[4-(trifluoromethyl)phenyl]ethanamine;4-[1-[6-pyrrolidin-1-yl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]butanoic acid is sourced from PubChem (CID 145433422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).