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

C30H32FN3O4 — CID 129256274

IUPACcis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESNCc1cc(-c2cccc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C30H32FN3O4/c31-26-17-34(29(36)18-35)12-11-28(26)38-27-10-9-21(13-22(27)16-32)20-7-4-8-23(14-20)33-30(37)25-15-24(25)19-5-2-1-3-6-19/h1-10,13-14,24-26,28,35H,11-12,15-18,32H2,(H,33,37)/t24-,25-,26-,28+/m1/s1
InChIKeyGOCMYQVXGNSQSN-LHWXFDGDSA-N
MW517.60 g/mol
LogP3.86
Rot. Bonds8

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

cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 129256274) has the molecular formula C30H32FN3O4 and a molecular weight of 517.60 g/mol. Its IUPAC name is cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide
PubChem CID129256274
Molecular FormulaC30H32FN3O4
Molecular Weight517.60 g/mol
Exact Mass517.24
IUPAC Namecis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide
SMILESNCc1cc(-c2cccc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F
InChIInChI=1S/C30H32FN3O4/c31-26-17-34(29(36)18-35)12-11-28(26)38-27-10-9-21(13-22(27)16-32)20-7-4-8-23(14-20)33-30(37)25-15-24(25)19-5-2-1-3-6-19/h1-10,13-14,24-26,28,35H,11-12,15-18,32H2,(H,33,37)/t24-,25-,26-,28+/m1/s1
InChIKeyGOCMYQVXGNSQSN-LHWXFDGDSA-N
XLogP3.86
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.60
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide (CID 129256274) is cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide is NCc1cc(-c2cccc(NC(=O)[C@@H]3C[C@@H]3c3ccccc3)c2)ccc1O[C@H]1CCN(C(=O)CO)C[C@H]1F.
What is the InChIKey of cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is GOCMYQVXGNSQSN-LHWXFDGDSA-N. The full InChI is InChI=1S/C30H32FN3O4/c31-26-17-34(29(36)18-35)12-11-28(26)38-27-10-9-21(13-22(27)16-32)20-7-4-8-23(14-20)33-30(37)25-15-24(25)19-5-2-1-3-6-19/h1-10,13-14,24-26,28,35H,11-12,15-18,32H2,(H,33,37)/t24-,25-,26-,28+/m1/s1.
What are the key properties of cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide?
cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 517.60 g/mol, XLogP of 3.86, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[3-[3-(aminomethyl)-4-[(3R,4S)-3-fluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 129256274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).