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

C29H34FN3O3 — CID 155883662

IUPAC1-[[4-[(4-cyano-2-fluorophenyl)methoxymethyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESN#Cc1ccc(COCC2(CN[C@@H]3CC3c3ccccc3)CCN(CC3(C(=O)O)CC3)CC2)c(F)c1
InChIInChI=1S/C29H34FN3O3/c30-25-14-21(16-31)6-7-23(25)17-36-20-28(18-32-26-15-24(26)22-4-2-1-3-5-22)10-12-33(13-11-28)19-29(8-9-29)27(34)35/h1-7,14,24,26,32H,8-13,15,17-20H2,(H,34,35)/t24?,26-/m1/s1
InChIKeyHMOLISQCXABYDC-JUERFOTFSA-N
MW491.61 g/mol
LogP4.31
Rot. Bonds11

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

1-[[4-[(4-cyano-2-fluorophenyl)methoxymethyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (PubChem CID 155883662) has the molecular formula C29H34FN3O3 and a molecular weight of 491.61 g/mol. Its IUPAC name is 1-[[4-[(4-cyano-2-fluorophenyl)methoxymethyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(4-cyano-2-fluorophenyl)methoxymethyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
PubChem CID155883662
Molecular FormulaC29H34FN3O3
Molecular Weight491.61 g/mol
Exact Mass491.26
IUPAC Name1-[[4-[(4-cyano-2-fluorophenyl)methoxymethyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid
SMILESN#Cc1ccc(COCC2(CN[C@@H]3CC3c3ccccc3)CCN(CC3(C(=O)O)CC3)CC2)c(F)c1
InChIInChI=1S/C29H34FN3O3/c30-25-14-21(16-31)6-7-23(25)17-36-20-28(18-32-26-15-24(26)22-4-2-1-3-5-22)10-12-33(13-11-28)19-29(8-9-29)27(34)35/h1-7,14,24,26,32H,8-13,15,17-20H2,(H,34,35)/t24?,26-/m1/s1
InChIKeyHMOLISQCXABYDC-JUERFOTFSA-N
XLogP4.31
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(4-cyano-2-fluorophenyl)methoxymethyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[[4-[(4-cyano-2-fluorophenyl)methoxymethyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid (CID 155883662) is 1-[[4-[(4-cyano-2-fluorophenyl)methoxymethyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[[4-[(4-cyano-2-fluorophenyl)methoxymethyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[[4-[(4-cyano-2-fluorophenyl)methoxymethyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is N#Cc1ccc(COCC2(CN[C@@H]3CC3c3ccccc3)CCN(CC3(C(=O)O)CC3)CC2)c(F)c1.
What is the InChIKey of 1-[[4-[(4-cyano-2-fluorophenyl)methoxymethyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is HMOLISQCXABYDC-JUERFOTFSA-N. The full InChI is InChI=1S/C29H34FN3O3/c30-25-14-21(16-31)6-7-23(25)17-36-20-28(18-32-26-15-24(26)22-4-2-1-3-5-22)10-12-33(13-11-28)19-29(8-9-29)27(34)35/h1-7,14,24,26,32H,8-13,15,17-20H2,(H,34,35)/t24?,26-/m1/s1.
What are the key properties of 1-[[4-[(4-cyano-2-fluorophenyl)methoxymethyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid?
1-[[4-[(4-cyano-2-fluorophenyl)methoxymethyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 491.61 g/mol, XLogP of 4.31, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(4-cyano-2-fluorophenyl)methoxymethyl]-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 155883662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).