(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(naphthalen-1-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

C27H26F2N2O2 — CID 57394343

IUPAC(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(naphthalen-1-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
SMILESO=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc2ccccc12)C1CC1
InChIInChI=1S/C27H26F2N2O2/c28-24-12-19-16-33-27(22(19)13-25(24)29)10-11-30-14-23(27)26(32)31(20-8-9-20)15-18-6-3-5-17-4-1-2-7-21(17)18/h1-7,12-13,20,23,30H,8-11,14-16H2/t23-,27+/m1/s1
InChIKeyFAMHFRDBTJMOTD-KCWPFWIISA-N
MW448.51 g/mol
LogP4.64
Rot. Bonds4

About (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(naphthalen-1-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide

(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(naphthalen-1-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (PubChem CID 57394343) has the molecular formula C27H26F2N2O2 and a molecular weight of 448.51 g/mol. Its IUPAC name is (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(naphthalen-1-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.

Molecular Properties

Compound Name(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(naphthalen-1-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
PubChem CID57394343
Molecular FormulaC27H26F2N2O2
Molecular Weight448.51 g/mol
Exact Mass448.20
IUPAC Name(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(naphthalen-1-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide
SMILESO=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc2ccccc12)C1CC1
InChIInChI=1S/C27H26F2N2O2/c28-24-12-19-16-33-27(22(19)13-25(24)29)10-11-30-14-23(27)26(32)31(20-8-9-20)15-18-6-3-5-17-4-1-2-7-21(17)18/h1-7,12-13,20,23,30H,8-11,14-16H2/t23-,27+/m1/s1
InChIKeyFAMHFRDBTJMOTD-KCWPFWIISA-N
XLogP4.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.51
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(naphthalen-1-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The IUPAC name of (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(naphthalen-1-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide (CID 57394343) is (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(naphthalen-1-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide.
What is the SMILES notation for (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(naphthalen-1-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The canonical SMILES for (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(naphthalen-1-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is O=C([C@H]1CNCC[C@@]12OCc1cc(F)c(F)cc12)N(Cc1cccc2ccccc12)C1CC1.
What is the InChIKey of (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(naphthalen-1-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
The InChIKey is FAMHFRDBTJMOTD-KCWPFWIISA-N. The full InChI is InChI=1S/C27H26F2N2O2/c28-24-12-19-16-33-27(22(19)13-25(24)29)10-11-30-14-23(27)26(32)31(20-8-9-20)15-18-6-3-5-17-4-1-2-7-21(17)18/h1-7,12-13,20,23,30H,8-11,14-16H2/t23-,27+/m1/s1.
What are the key properties of (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(naphthalen-1-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide?
(3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(naphthalen-1-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide has a molecular weight of 448.51 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3'S)-N-cyclopropyl-5,6-difluoro-N-(naphthalen-1-ylmethyl)spiro[1H-2-benzofuran-3,4'-piperidine]-3'-carboxamide is sourced from PubChem (CID 57394343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).