N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-cyanocyclopropane-1-carboxamide

C25H27FN4O4 — CID 129256269

IUPACN-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-cyanocyclopropane-1-carboxamide
SMILESN#CC1CC1C(=O)Nc1cccc(-c2ccc(O[C@H]3CCN(C(=O)CO)C[C@H]3F)c(CN)c2)c1
InChIInChI=1S/C25H27FN4O4/c26-21-13-30(24(32)14-31)7-6-23(21)34-22-5-4-16(8-18(22)12-28)15-2-1-3-19(9-15)29-25(33)20-10-17(20)11-27/h1-5,8-9,17,20-21,23,31H,6-7,10,12-14,28H2,(H,29,33)/t17?,20?,21-,23+/m1/s1
InChIKeyAJGBCBVKQMGHKD-CUNMTYRZSA-N
MW466.51 g/mol
LogP2.22
Rot. Bonds7

About N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-cyanocyclopropane-1-carboxamide

N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-cyanocyclopropane-1-carboxamide (PubChem CID 129256269) has the molecular formula C25H27FN4O4 and a molecular weight of 466.51 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-cyanocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-cyanocyclopropane-1-carboxamide
PubChem CID129256269
Molecular FormulaC25H27FN4O4
Molecular Weight466.51 g/mol
Exact Mass466.20
IUPAC NameN-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-cyanocyclopropane-1-carboxamide
SMILESN#CC1CC1C(=O)Nc1cccc(-c2ccc(O[C@H]3CCN(C(=O)CO)C[C@H]3F)c(CN)c2)c1
InChIInChI=1S/C25H27FN4O4/c26-21-13-30(24(32)14-31)7-6-23(21)34-22-5-4-16(8-18(22)12-28)15-2-1-3-19(9-15)29-25(33)20-10-17(20)11-27/h1-5,8-9,17,20-21,23,31H,6-7,10,12-14,28H2,(H,29,33)/t17?,20?,21-,23+/m1/s1
InChIKeyAJGBCBVKQMGHKD-CUNMTYRZSA-N
XLogP2.22
TPSA128.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.51
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-cyanocyclopropane-1-carboxamide?
The IUPAC name of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-cyanocyclopropane-1-carboxamide (CID 129256269) is N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-cyanocyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-cyanocyclopropane-1-carboxamide?
The canonical SMILES for N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-cyanocyclopropane-1-carboxamide is N#CC1CC1C(=O)Nc1cccc(-c2ccc(O[C@H]3CCN(C(=O)CO)C[C@H]3F)c(CN)c2)c1.
What is the InChIKey of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-cyanocyclopropane-1-carboxamide?
The InChIKey is AJGBCBVKQMGHKD-CUNMTYRZSA-N. The full InChI is InChI=1S/C25H27FN4O4/c26-21-13-30(24(32)14-31)7-6-23(21)34-22-5-4-16(8-18(22)12-28)15-2-1-3-19(9-15)29-25(33)20-10-17(20)11-27/h1-5,8-9,17,20-21,23,31H,6-7,10,12-14,28H2,(H,29,33)/t17?,20?,21-,23+/m1/s1.
What are the key properties of N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-cyanocyclopropane-1-carboxamide?
N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-cyanocyclopropane-1-carboxamide has a molecular weight of 466.51 g/mol, XLogP of 2.22, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-cyanocyclopropane-1-carboxamide is sourced from PubChem (CID 129256269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).