trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide

C25H29FN4O2 — CID 44573806

IUPACtrans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide
SMILESC[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C25H29FN4O2/c1-16(27-24(31)20-14-19(20)17-6-3-2-4-7-17)15-29-12-10-18(11-13-29)30-22-9-5-8-21(26)23(22)28-25(30)32/h2-9,16,18-20H,10-15H2,1H3,(H,27,31)(H,28,32)/t16-,19-,20+/m0/s1
InChIKeyFFHSXQLIDDMORH-FFZOFVMBSA-N
MW436.53 g/mol
LogP3.41
Rot. Bonds6

About trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide (PubChem CID 44573806) has the molecular formula C25H29FN4O2 and a molecular weight of 436.53 g/mol. Its IUPAC name is trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide
PubChem CID44573806
Molecular FormulaC25H29FN4O2
Molecular Weight436.53 g/mol
Exact Mass436.23
IUPAC Nametrans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide
SMILESC[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1
InChIInChI=1S/C25H29FN4O2/c1-16(27-24(31)20-14-19(20)17-6-3-2-4-7-17)15-29-12-10-18(11-13-29)30-22-9-5-8-21(26)23(22)28-25(30)32/h2-9,16,18-20H,10-15H2,1H3,(H,27,31)(H,28,32)/t16-,19-,20+/m0/s1
InChIKeyFFHSXQLIDDMORH-FFZOFVMBSA-N
XLogP3.41
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide (CID 44573806) is trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide is C[C@@H](CN1CCC(n2c(=O)[nH]c3c(F)cccc32)CC1)NC(=O)[C@@H]1C[C@H]1c1ccccc1.
What is the InChIKey of trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide?
The InChIKey is FFHSXQLIDDMORH-FFZOFVMBSA-N. The full InChI is InChI=1S/C25H29FN4O2/c1-16(27-24(31)20-14-19(20)17-6-3-2-4-7-17)15-29-12-10-18(11-13-29)30-22-9-5-8-21(26)23(22)28-25(30)32/h2-9,16,18-20H,10-15H2,1H3,(H,27,31)(H,28,32)/t16-,19-,20+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide has a molecular weight of 436.53 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[(2S)-1-[4-(4-fluoro-2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]propan-2-yl]-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 44573806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).