cis-(1R,2S)-N-[3-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

C18H21FN4O2 — CID 94535759

IUPACcis-(1R,2S)-N-[3-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESCc1nccn1-c1ccc(NC(=O)CCNC(=O)[C@@H]2C[C@@H]2C)cc1F
InChIInChI=1S/C18H21FN4O2/c1-11-9-14(11)18(25)21-6-5-17(24)22-13-3-4-16(15(19)10-13)23-8-7-20-12(23)2/h3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H,21,25)(H,22,24)/t11-,14+/m0/s1
InChIKeyKFWVDOSEXUDRTL-SMDDNHRTSA-N
MW344.39 g/mol
LogP2.42
Rot. Bonds6

About cis-(1R,2S)-N-[3-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide

cis-(1R,2S)-N-[3-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (PubChem CID 94535759) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is cis-(1R,2S)-N-[3-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[3-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
PubChem CID94535759
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Namecis-(1R,2S)-N-[3-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide
SMILESCc1nccn1-c1ccc(NC(=O)CCNC(=O)[C@@H]2C[C@@H]2C)cc1F
InChIInChI=1S/C18H21FN4O2/c1-11-9-14(11)18(25)21-6-5-17(24)22-13-3-4-16(15(19)10-13)23-8-7-20-12(23)2/h3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H,21,25)(H,22,24)/t11-,14+/m0/s1
InChIKeyKFWVDOSEXUDRTL-SMDDNHRTSA-N
XLogP2.42
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[3-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[3-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide (CID 94535759) is cis-(1R,2S)-N-[3-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[3-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[3-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is Cc1nccn1-c1ccc(NC(=O)CCNC(=O)[C@@H]2C[C@@H]2C)cc1F.
What is the InChIKey of cis-(1R,2S)-N-[3-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
The InChIKey is KFWVDOSEXUDRTL-SMDDNHRTSA-N. The full InChI is InChI=1S/C18H21FN4O2/c1-11-9-14(11)18(25)21-6-5-17(24)22-13-3-4-16(15(19)10-13)23-8-7-20-12(23)2/h3-4,7-8,10-11,14H,5-6,9H2,1-2H3,(H,21,25)(H,22,24)/t11-,14+/m0/s1.
What are the key properties of cis-(1R,2S)-N-[3-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide?
cis-(1R,2S)-N-[3-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide has a molecular weight of 344.39 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[3-[3-fluoro-4-(2-methylimidazol-1-yl)anilino]-3-oxopropyl]-2-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 94535759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).