2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid

C27H31FN4O3 — CID 58617645

IUPAC2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)Nc2ccc(F)cc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C27H31FN4O3/c28-20-5-7-21(8-6-20)30-27(35)32-15-11-19(12-16-32)25(26(33)34)31-13-9-18(10-14-31)23-17-29-24-4-2-1-3-22(23)24/h1-8,17-19,25,29H,9-16H2,(H,30,35)(H,33,34)
InChIKeyZCBNXBKITHTBCG-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.88
Rot. Bonds5

About 2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid

2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (PubChem CID 58617645) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is 2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
PubChem CID58617645
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid
SMILESO=C(O)C(C1CCN(C(=O)Nc2ccc(F)cc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1
InChIInChI=1S/C27H31FN4O3/c28-20-5-7-21(8-6-20)30-27(35)32-15-11-19(12-16-32)25(26(33)34)31-13-9-18(10-14-31)23-17-29-24-4-2-1-3-22(23)24/h1-8,17-19,25,29H,9-16H2,(H,30,35)(H,33,34)
InChIKeyZCBNXBKITHTBCG-UHFFFAOYSA-N
XLogP4.88
TPSA88.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid with MolForge

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Related Compounds

Valyltryptophan
CID 168182
Tryptophyltryptophan
CID 88656
Indole-3-acetyl-L-leucine
CID 3945661
N-(indole-3-acetyl)phenylalanine
CID 4255608
Phenylalanyltryptophan
CID 134906
Tryptophyl-proline
CID 14409732
Tryptophyl-Leucine
CID 323786
N~2~-[(1S)-1-carboxy-3-phenylpropyl]-L-lysyl-L-tryptophan
CID 16007169
L-Isoleucyl-L-tryptophan
CID 7019085
Arg-Trp
CID 7009653
(E)-3-(3,5-difluorophenyl)-1-[4-[2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethyl]piperidin-1-yl]prop-2-en-1-one
CID 11540494
N-Oleoyl tryptophan
CID 52922061

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
The IUPAC name of 2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid (CID 58617645) is 2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid is O=C(O)C(C1CCN(C(=O)Nc2ccc(F)cc2)CC1)N1CCC(c2c[nH]c3ccccc23)CC1.
What is the InChIKey of 2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
The InChIKey is ZCBNXBKITHTBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c28-20-5-7-21(8-6-20)30-27(35)32-15-11-19(12-16-32)25(26(33)34)31-13-9-18(10-14-31)23-17-29-24-4-2-1-3-22(23)24/h1-8,17-19,25,29H,9-16H2,(H,30,35)(H,33,34).
What are the key properties of 2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid?
2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid has a molecular weight of 478.57 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]-2-[4-(1H-indol-3-yl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 58617645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).