1-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclobutane-1-carboxylic acid

C29H31F3N4O2 — CID 122362925

IUPAC1-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccccc2CCc2nc(Nc3ccc(C4CCNCC4)cc3)ncc2C(F)(F)F)CCC1
InChIInChI=1S/C29H31F3N4O2/c30-29(31,32)24-18-34-27(35-22-9-6-19(7-10-22)20-12-16-33-17-13-20)36-25(24)11-8-21-4-1-2-5-23(21)28(26(37)38)14-3-15-28/h1-2,4-7,9-10,18,20,33H,3,8,11-17H2,(H,37,38)(H,34,35,36)
InChIKeyKMEVVRPHQQZLSV-UHFFFAOYSA-N
MW524.59 g/mol
LogP6.00
Rot. Bonds8

About 1-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclobutane-1-carboxylic acid

1-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclobutane-1-carboxylic acid (PubChem CID 122362925) has the molecular formula C29H31F3N4O2 and a molecular weight of 524.59 g/mol. Its IUPAC name is 1-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclobutane-1-carboxylic acid
PubChem CID122362925
Molecular FormulaC29H31F3N4O2
Molecular Weight524.59 g/mol
Exact Mass524.24
IUPAC Name1-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(c2ccccc2CCc2nc(Nc3ccc(C4CCNCC4)cc3)ncc2C(F)(F)F)CCC1
InChIInChI=1S/C29H31F3N4O2/c30-29(31,32)24-18-34-27(35-22-9-6-19(7-10-22)20-12-16-33-17-13-20)36-25(24)11-8-21-4-1-2-5-23(21)28(26(37)38)14-3-15-28/h1-2,4-7,9-10,18,20,33H,3,8,11-17H2,(H,37,38)(H,34,35,36)
InChIKeyKMEVVRPHQQZLSV-UHFFFAOYSA-N
XLogP6.00
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-(Bis(4-fluorophenyl)methyl)-4-(3-fluorophenyl)pyrimidin-5-yl)acetic acid
CID 16222207
2-(2-(Bis(4-fluorophenyl)amino)-4-(3-fluorophenyl)pyrimidin-5-yl)acetic acid
CID 46880246
2-methyl-2-(4-(2-(piperidin-1-yl)-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-ylamino)phenyl)propanoic acid
CID 52943954
2-methyl-2-(4-(2-morpholino-7-(3-(trifluoromethyl)pyridin-2-yl)-6,7,8,9-tetrahydro-5H-pyrimido[5,4-d]azepin-4-ylamino)phenyl)propanoic acid
CID 52945186
2-{3-[6-(2,2-Difluoro-2-phenyl-ethylamino)-2-methoxy-pyrimidin-4-yl]-phenyl}-2-methyl-propionic acid
CID 53321679
US10450297, Example 105
CID 57584630
2-(2-(2-(2-((1,2,3,4-Tetrahydroisoquinolin-6-yl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60149002
2-(2-(2-(2-((2-Ethyl-4-(piperidin-4-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60162246
2-(2-(2-(2-((4-(Piperazin-1-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164480
2-(2-(2-(2-((4-(Piperidin-3-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164586
2-(2-(2-(2-((4-(1-Methylpiperidin-3-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164587
2-(2-(2-(2-((4-(Piperidin-2-yl)phenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)ethyl)phenyl)acetamide
CID 60164588

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclobutane-1-carboxylic acid (CID 122362925) is 1-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclobutane-1-carboxylic acid is O=C(O)C1(c2ccccc2CCc2nc(Nc3ccc(C4CCNCC4)cc3)ncc2C(F)(F)F)CCC1.
What is the InChIKey of 1-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is KMEVVRPHQQZLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N4O2/c30-29(31,32)24-18-34-27(35-22-9-6-19(7-10-22)20-12-16-33-17-13-20)36-25(24)11-8-21-4-1-2-5-23(21)28(26(37)38)14-3-15-28/h1-2,4-7,9-10,18,20,33H,3,8,11-17H2,(H,37,38)(H,34,35,36).
What are the key properties of 1-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclobutane-1-carboxylic acid?
1-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 524.59 g/mol, XLogP of 6.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[2-(4-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 122362925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).