(3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid

C34H39F3N4O4 — CID 118118620

IUPAC(3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid
SMILESCc1cc(-c2ccc(CN3CCOCC3)nc2)ccc1C(CCC(F)(F)F)Nc1ccc(C(=O)N2CCC[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C34H39F3N4O4/c1-23-19-25(26-6-10-29(38-20-26)22-40-15-17-45-18-16-40)7-11-30(23)31(12-13-34(35,36)37)39-28-8-4-24(5-9-28)32(42)41-14-2-3-27(21-41)33(43)44/h4-11,19-20,27,31,39H,2-3,12-18,21-22H2,1H3,(H,43,44)/t27-,31?/m1/s1
InChIKeyAFUNLFVHADMCQR-RCEYKGAOSA-N
MW624.70 g/mol
LogP6.32
Rot. Bonds10

About (3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid

(3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid (PubChem CID 118118620) has the molecular formula C34H39F3N4O4 and a molecular weight of 624.70 g/mol. Its IUPAC name is (3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid
PubChem CID118118620
Molecular FormulaC34H39F3N4O4
Molecular Weight624.70 g/mol
Exact Mass624.29
IUPAC Name(3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid
SMILESCc1cc(-c2ccc(CN3CCOCC3)nc2)ccc1C(CCC(F)(F)F)Nc1ccc(C(=O)N2CCC[C@@H](C(=O)O)C2)cc1
InChIInChI=1S/C34H39F3N4O4/c1-23-19-25(26-6-10-29(38-20-26)22-40-15-17-45-18-16-40)7-11-30(23)31(12-13-34(35,36)37)39-28-8-4-24(5-9-28)32(42)41-14-2-3-27(21-41)33(43)44/h4-11,19-20,27,31,39H,2-3,12-18,21-22H2,1H3,(H,43,44)/t27-,31?/m1/s1
InChIKeyAFUNLFVHADMCQR-RCEYKGAOSA-N
XLogP6.32
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.70
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid (CID 118118620) is (3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid is Cc1cc(-c2ccc(CN3CCOCC3)nc2)ccc1C(CCC(F)(F)F)Nc1ccc(C(=O)N2CCC[C@@H](C(=O)O)C2)cc1.
What is the InChIKey of (3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid?
The InChIKey is AFUNLFVHADMCQR-RCEYKGAOSA-N. The full InChI is InChI=1S/C34H39F3N4O4/c1-23-19-25(26-6-10-29(38-20-26)22-40-15-17-45-18-16-40)7-11-30(23)31(12-13-34(35,36)37)39-28-8-4-24(5-9-28)32(42)41-14-2-3-27(21-41)33(43)44/h4-11,19-20,27,31,39H,2-3,12-18,21-22H2,1H3,(H,43,44)/t27-,31?/m1/s1.
What are the key properties of (3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid?
(3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid has a molecular weight of 624.70 g/mol, XLogP of 6.32, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-[[4,4,4-trifluoro-1-[2-methyl-4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]butyl]amino]benzoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 118118620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).