1-[[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

C27H33FN2O2 — CID 118302786

IUPAC1-[[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CCC(CN[C@@H]3CC3c3ccccc3)(Cc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C27H33FN2O2/c28-22-8-6-20(7-9-22)17-26(18-29-24-16-23(24)21-4-2-1-3-5-21)12-14-30(15-13-26)19-27(10-11-27)25(31)32/h1-9,23-24,29H,10-19H2,(H,31,32)/t23?,24-/m1/s1
InChIKeyXWFREVSRYGFJQR-XMMISQBUSA-N
MW436.57 g/mol
LogP4.46
Rot. Bonds9

About 1-[[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid

1-[[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 118302786) has the molecular formula C27H33FN2O2 and a molecular weight of 436.57 g/mol. Its IUPAC name is 1-[[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID118302786
Molecular FormulaC27H33FN2O2
Molecular Weight436.57 g/mol
Exact Mass436.25
IUPAC Name1-[[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(CN2CCC(CN[C@@H]3CC3c3ccccc3)(Cc3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C27H33FN2O2/c28-22-8-6-20(7-9-22)17-26(18-29-24-16-23(24)21-4-2-1-3-5-21)12-14-30(15-13-26)19-27(10-11-27)25(31)32/h1-9,23-24,29H,10-19H2,(H,31,32)/t23?,24-/m1/s1
InChIKeyXWFREVSRYGFJQR-XMMISQBUSA-N
XLogP4.46
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.57
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 118302786) is 1-[[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is O=C(O)C1(CN2CCC(CN[C@@H]3CC3c3ccccc3)(Cc3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 1-[[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is XWFREVSRYGFJQR-XMMISQBUSA-N. The full InChI is InChI=1S/C27H33FN2O2/c28-22-8-6-20(7-9-22)17-26(18-29-24-16-23(24)21-4-2-1-3-5-21)12-14-30(15-13-26)19-27(10-11-27)25(31)32/h1-9,23-24,29H,10-19H2,(H,31,32)/t23?,24-/m1/s1.
What are the key properties of 1-[[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 436.57 g/mol, XLogP of 4.46, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-fluorophenyl)methyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 118302786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).