2-[[5-hydroxy-6-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid

C20H22F3N5O4 — CID 58257602

IUPAC2-[[5-hydroxy-6-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(CC2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C20H22F3N5O4/c1-11-18(31)17(19(32)25-10-16(29)30)27-14(26-11)8-12-4-6-28(7-5-12)15-3-2-13(9-24-15)20(21,22)23/h2-3,9,12,31H,4-8,10H2,1H3,(H,25,32)(H,29,30)
InChIKeySFAJNHMDCQGZTG-UHFFFAOYSA-N
MW453.42 g/mol
LogP2.18
Rot. Bonds6

About 2-[[5-hydroxy-6-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid

2-[[5-hydroxy-6-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid (PubChem CID 58257602) has the molecular formula C20H22F3N5O4 and a molecular weight of 453.42 g/mol. Its IUPAC name is 2-[[5-hydroxy-6-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-hydroxy-6-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
PubChem CID58257602
Molecular FormulaC20H22F3N5O4
Molecular Weight453.42 g/mol
Exact Mass453.16
IUPAC Name2-[[5-hydroxy-6-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(CC2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C20H22F3N5O4/c1-11-18(31)17(19(32)25-10-16(29)30)27-14(26-11)8-12-4-6-28(7-5-12)15-3-2-13(9-24-15)20(21,22)23/h2-3,9,12,31H,4-8,10H2,1H3,(H,25,32)(H,29,30)
InChIKeySFAJNHMDCQGZTG-UHFFFAOYSA-N
XLogP2.18
TPSA128.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.42
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[5-hydroxy-6-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[2-[[1-(5-tert-butylthiophen-2-yl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257563
2-[[2-[[1-(3,4-dichlorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257727
2-[[2-[[(2S,4S)-1-(4-tert-butylphenyl)-2-methylpiperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257680
2-[[5-hydroxy-6-methyl-2-[[1-[4-(2-pyridin-3-ylethyl)phenyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid
CID 58257468
2-[[2-[[1-(4-fluorophenyl)piperidin-4-yl]methyl]-5-hydroxy-6-methylsulfanylpyrimidine-4-carbonyl]amino]acetic acid
CID 58257749
2-[[5-hydroxy-2-[[1-[4-[4-(2-hydroxy-3-methoxypropyl)phenyl]phenyl]piperidin-4-yl]methyl]-6-methylpyrimidine-4-carbonyl]amino]acetic acid
CID 52932507
(2-amino-2-oxoethyl) N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]carbamate
CID 68573795
4-(trifluoromethyl)-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 46475049
N-[(1,5-dimethylpyrrol-2-yl)methyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 17424947
ethyl N-[2-oxo-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]amino]ethyl]carbamate
CID 47070407
2,3-dimethyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]quinoxaline-6-carboxamide
CID 55708584
N-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]cyclopropanamine
CID 62592662

Frequently Asked Questions

What is the IUPAC name of 2-[[5-hydroxy-6-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-hydroxy-6-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid (CID 58257602) is 2-[[5-hydroxy-6-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-hydroxy-6-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-hydroxy-6-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid is Cc1nc(CC2CCN(c3ccc(C(F)(F)F)cn3)CC2)nc(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[5-hydroxy-6-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid?
The InChIKey is SFAJNHMDCQGZTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O4/c1-11-18(31)17(19(32)25-10-16(29)30)27-14(26-11)8-12-4-6-28(7-5-12)15-3-2-13(9-24-15)20(21,22)23/h2-3,9,12,31H,4-8,10H2,1H3,(H,25,32)(H,29,30).
What are the key properties of 2-[[5-hydroxy-6-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid?
2-[[5-hydroxy-6-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid has a molecular weight of 453.42 g/mol, XLogP of 2.18, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-hydroxy-6-methyl-2-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]methyl]pyrimidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 58257602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).