N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide

C24H27F2N3O4 — CID 129256222

IUPACN-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide
SMILESNCc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F
InChIInChI=1S/C24H27F2N3O4/c25-24(26)14-29(22(31)13-30)9-8-21(24)33-20-7-6-17(10-18(20)12-27)16-2-1-3-19(11-16)28-23(32)15-4-5-15/h1-3,6-7,10-11,15,21,30H,4-5,8-9,12-14,27H2,(H,28,32)/t21-/m0/s1
InChIKeyLGSOVLCFBSWTPC-NRFANRHFSA-N
MW459.49 g/mol
LogP2.77
Rot. Bonds7

About N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide

N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide (PubChem CID 129256222) has the molecular formula C24H27F2N3O4 and a molecular weight of 459.49 g/mol. Its IUPAC name is N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide
PubChem CID129256222
Molecular FormulaC24H27F2N3O4
Molecular Weight459.49 g/mol
Exact Mass459.20
IUPAC NameN-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide
SMILESNCc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F
InChIInChI=1S/C24H27F2N3O4/c25-24(26)14-29(22(31)13-30)9-8-21(24)33-20-7-6-17(10-18(20)12-27)16-2-1-3-19(11-16)28-23(32)15-4-5-15/h1-3,6-7,10-11,15,21,30H,4-5,8-9,12-14,27H2,(H,28,32)/t21-/m0/s1
InChIKeyLGSOVLCFBSWTPC-NRFANRHFSA-N
XLogP2.77
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide (CID 129256222) is N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide is NCc1cc(-c2cccc(NC(=O)C3CC3)c2)ccc1O[C@H]1CCN(C(=O)CO)CC1(F)F.
What is the InChIKey of N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide?
The InChIKey is LGSOVLCFBSWTPC-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27F2N3O4/c25-24(26)14-29(22(31)13-30)9-8-21(24)33-20-7-6-17(10-18(20)12-27)16-2-1-3-19(11-16)28-23(32)15-4-5-15/h1-3,6-7,10-11,15,21,30H,4-5,8-9,12-14,27H2,(H,28,32)/t21-/m0/s1.
What are the key properties of N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide?
N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide has a molecular weight of 459.49 g/mol, XLogP of 2.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(aminomethyl)-4-[(4S)-3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxyphenyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 129256222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).