2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C25H22ClF3N4O3 — CID 59514540

IUPAC2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1N1CCCC1
InChIInChI=1S/C25H22ClF3N4O3/c26-22-19(14-21(34)35)23(33-11-1-2-12-33)32-20(31-22)13-15-3-9-18(10-4-15)30-24(36)16-5-7-17(8-6-16)25(27,28)29/h3-10H,1-2,11-14H2,(H,30,36)(H,34,35)
InChIKeyOQYMHNCEGSXGON-UHFFFAOYSA-N
MW518.92 g/mol
LogP5.22
Rot. Bonds7

About 2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 59514540) has the molecular formula C25H22ClF3N4O3 and a molecular weight of 518.92 g/mol. Its IUPAC name is 2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID59514540
Molecular FormulaC25H22ClF3N4O3
Molecular Weight518.92 g/mol
Exact Mass518.13
IUPAC Name2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESO=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1N1CCCC1
InChIInChI=1S/C25H22ClF3N4O3/c26-22-19(14-21(34)35)23(33-11-1-2-12-33)32-20(31-22)13-15-3-9-18(10-4-15)30-24(36)16-5-7-17(8-6-16)25(27,28)29/h3-10H,1-2,11-14H2,(H,30,36)(H,34,35)
InChIKeyOQYMHNCEGSXGON-UHFFFAOYSA-N
XLogP5.22
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.92
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 59514540) is 2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is O=C(O)Cc1c(Cl)nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc1N1CCCC1.
What is the InChIKey of 2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is OQYMHNCEGSXGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF3N4O3/c26-22-19(14-21(34)35)23(33-11-1-2-12-33)32-20(31-22)13-15-3-9-18(10-4-15)30-24(36)16-5-7-17(8-6-16)25(27,28)29/h3-10H,1-2,11-14H2,(H,30,36)(H,34,35).
What are the key properties of 2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 518.92 g/mol, XLogP of 5.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-pyrrolidin-1-yl-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 59514540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).