1-[2-[1-[(3S)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

C27H38F3N3O4 — CID 144968486

IUPAC1-[2-[1-[(3S)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCC(C)(CO)N1CC[C@H](C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)C1
InChIInChI=1S/C27H38F3N3O4/c1-26(2,17-34)33-14-9-20(16-33)24(35)32-12-5-18(6-13-32)22-4-3-21(27(28,29)30)15-23(22)31-10-7-19(8-11-31)25(36)37/h3-4,15,18-20,34H,5-14,16-17H2,1-2H3,(H,36,37)/t20-/m0/s1
InChIKeyWZLPNEXXJNWQMC-FQEVSTJZSA-N
MW525.61 g/mol
LogP3.81
Rot. Bonds6

About 1-[2-[1-[(3S)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid

1-[2-[1-[(3S)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 144968486) has the molecular formula C27H38F3N3O4 and a molecular weight of 525.61 g/mol. Its IUPAC name is 1-[2-[1-[(3S)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[1-[(3S)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
PubChem CID144968486
Molecular FormulaC27H38F3N3O4
Molecular Weight525.61 g/mol
Exact Mass525.28
IUPAC Name1-[2-[1-[(3S)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid
SMILESCC(C)(CO)N1CC[C@H](C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)C1
InChIInChI=1S/C27H38F3N3O4/c1-26(2,17-34)33-14-9-20(16-33)24(35)32-12-5-18(6-13-32)22-4-3-21(27(28,29)30)15-23(22)31-10-7-19(8-11-31)25(36)37/h3-4,15,18-20,34H,5-14,16-17H2,1-2H3,(H,36,37)/t20-/m0/s1
InChIKeyWZLPNEXXJNWQMC-FQEVSTJZSA-N
XLogP3.81
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.61
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[1-[(3S)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-[1-[(3S)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid (CID 144968486) is 1-[2-[1-[(3S)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-[1-[(3S)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-[1-[(3S)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is CC(C)(CO)N1CC[C@H](C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)C1.
What is the InChIKey of 1-[2-[1-[(3S)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
The InChIKey is WZLPNEXXJNWQMC-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H38F3N3O4/c1-26(2,17-34)33-14-9-20(16-33)24(35)32-12-5-18(6-13-32)22-4-3-21(27(28,29)30)15-23(22)31-10-7-19(8-11-31)25(36)37/h3-4,15,18-20,34H,5-14,16-17H2,1-2H3,(H,36,37)/t20-/m0/s1.
What are the key properties of 1-[2-[1-[(3S)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid?
1-[2-[1-[(3S)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 525.61 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[1-[(3S)-1-(1-hydroxy-2-methylpropan-2-yl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-(trifluoromethyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 144968486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).