2-[[2-[[1-[4-[(4-fluorophenyl)methyl]phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid

C27H29FN4O4 — CID 53238937

IUPAC2-[[2-[[1-[4-[(4-fluorophenyl)methyl]phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(CC2CCN(c3ccc(Cc4ccc(F)cc4)cc3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C27H29FN4O4/c1-17-26(35)25(27(36)29-16-24(33)34)31-23(30-17)15-20-10-12-32(13-11-20)22-8-4-19(5-9-22)14-18-2-6-21(28)7-3-18/h2-9,20,35H,10-16H2,1H3,(H,29,36)(H,33,34)
InChIKeyKUULKAVVRBQCMC-UHFFFAOYSA-N
MW492.55 g/mol
LogP3.49
Rot. Bonds8

About 2-[[2-[[1-[4-[(4-fluorophenyl)methyl]phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid

2-[[2-[[1-[4-[(4-fluorophenyl)methyl]phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid (PubChem CID 53238937) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is 2-[[2-[[1-[4-[(4-fluorophenyl)methyl]phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[1-[4-[(4-fluorophenyl)methyl]phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
PubChem CID53238937
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC Name2-[[2-[[1-[4-[(4-fluorophenyl)methyl]phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid
SMILESCc1nc(CC2CCN(c3ccc(Cc4ccc(F)cc4)cc3)CC2)nc(C(=O)NCC(=O)O)c1O
InChIInChI=1S/C27H29FN4O4/c1-17-26(35)25(27(36)29-16-24(33)34)31-23(30-17)15-20-10-12-32(13-11-20)22-8-4-19(5-9-22)14-18-2-6-21(28)7-3-18/h2-9,20,35H,10-16H2,1H3,(H,29,36)(H,33,34)
InChIKeyKUULKAVVRBQCMC-UHFFFAOYSA-N
XLogP3.49
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[1-[4-[(4-fluorophenyl)methyl]phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[1-[4-[(4-fluorophenyl)methyl]phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid (CID 53238937) is 2-[[2-[[1-[4-[(4-fluorophenyl)methyl]phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[1-[4-[(4-fluorophenyl)methyl]phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[1-[4-[(4-fluorophenyl)methyl]phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid is Cc1nc(CC2CCN(c3ccc(Cc4ccc(F)cc4)cc3)CC2)nc(C(=O)NCC(=O)O)c1O.
What is the InChIKey of 2-[[2-[[1-[4-[(4-fluorophenyl)methyl]phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
The InChIKey is KUULKAVVRBQCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-17-26(35)25(27(36)29-16-24(33)34)31-23(30-17)15-20-10-12-32(13-11-20)22-8-4-19(5-9-22)14-18-2-6-21(28)7-3-18/h2-9,20,35H,10-16H2,1H3,(H,29,36)(H,33,34).
What are the key properties of 2-[[2-[[1-[4-[(4-fluorophenyl)methyl]phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid?
2-[[2-[[1-[4-[(4-fluorophenyl)methyl]phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid has a molecular weight of 492.55 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[1-[4-[(4-fluorophenyl)methyl]phenyl]piperidin-4-yl]methyl]-5-hydroxy-6-methylpyrimidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 53238937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).