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

C26H32FN3O4 — CID 129256273

IUPAC(1S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)C[C@@H]1C(=O)Nc1cccc(-c2ccc(O[C@H]3CCN(C(=O)CO)C[C@H]3F)c(CN)c2)c1
InChIInChI=1S/C26H32FN3O4/c1-26(2)12-20(26)25(33)29-19-5-3-4-16(11-19)17-6-7-22(18(10-17)13-28)34-23-8-9-30(14-21(23)27)24(32)15-31/h3-7,10-11,20-21,23,31H,8-9,12-15,28H2,1-2H3,(H,29,33)/t20-,21-,23+/m1/s1
InChIKeyMKEJBJJCARTDGG-XPNTWCBSSA-N
MW469.56 g/mol
LogP3.11
Rot. Bonds7

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

(1S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide (PubChem CID 129256273) has the molecular formula C26H32FN3O4 and a molecular weight of 469.56 g/mol. Its IUPAC name is (1S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide
PubChem CID129256273
Molecular FormulaC26H32FN3O4
Molecular Weight469.56 g/mol
Exact Mass469.24
IUPAC Name(1S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide
SMILESCC1(C)C[C@@H]1C(=O)Nc1cccc(-c2ccc(O[C@H]3CCN(C(=O)CO)C[C@H]3F)c(CN)c2)c1
InChIInChI=1S/C26H32FN3O4/c1-26(2)12-20(26)25(33)29-19-5-3-4-16(11-19)17-6-7-22(18(10-17)13-28)34-23-8-9-30(14-21(23)27)24(32)15-31/h3-7,10-11,20-21,23,31H,8-9,12-15,28H2,1-2H3,(H,29,33)/t20-,21-,23+/m1/s1
InChIKeyMKEJBJJCARTDGG-XPNTWCBSSA-N
XLogP3.11
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide (CID 129256273) is (1S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide is CC1(C)C[C@@H]1C(=O)Nc1cccc(-c2ccc(O[C@H]3CCN(C(=O)CO)C[C@H]3F)c(CN)c2)c1.
What is the InChIKey of (1S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide?
The InChIKey is MKEJBJJCARTDGG-XPNTWCBSSA-N. The full InChI is InChI=1S/C26H32FN3O4/c1-26(2)12-20(26)25(33)29-19-5-3-4-16(11-19)17-6-7-22(18(10-17)13-28)34-23-8-9-30(14-21(23)27)24(32)15-31/h3-7,10-11,20-21,23,31H,8-9,12-15,28H2,1-2H3,(H,29,33)/t20-,21-,23+/m1/s1.
What are the key properties of (1S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide?
(1S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide has a molecular weight of 469.56 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 129256273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).