cis-(1S,2S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide

C21H26FN3O3 — CID 163277092

IUPACcis-(1S,2S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1noc(C)c1-c1cc(NC(=O)[C@@H]2C[C@@H]2F)ccc1OCCN1CCCC1
InChIInChI=1S/C21H26FN3O3/c1-13-20(14(2)28-24-13)17-11-15(23-21(26)16-12-18(16)22)5-6-19(17)27-10-9-25-7-3-4-8-25/h5-6,11,16,18H,3-4,7-10,12H2,1-2H3,(H,23,26)/t16-,18+/m1/s1
InChIKeyMDMBLHPHROBGMN-AEFFLSMTSA-N
MW387.46 g/mol
LogP3.73
Rot. Bonds7

About cis-(1S,2S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide

cis-(1S,2S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 163277092) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is cis-(1S,2S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide
PubChem CID163277092
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Namecis-(1S,2S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide
SMILESCc1noc(C)c1-c1cc(NC(=O)[C@@H]2C[C@@H]2F)ccc1OCCN1CCCC1
InChIInChI=1S/C21H26FN3O3/c1-13-20(14(2)28-24-13)17-11-15(23-21(26)16-12-18(16)22)5-6-19(17)27-10-9-25-7-3-4-8-25/h5-6,11,16,18H,3-4,7-10,12H2,1-2H3,(H,23,26)/t16-,18+/m1/s1
InChIKeyMDMBLHPHROBGMN-AEFFLSMTSA-N
XLogP3.73
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(azetidin-1-yl)ethoxy]-3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropanecarboxamide
CID 163277132
cis-(1S,2S)-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide
CID 163276956
N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-[2-(4-methyl-3-oxopiperazin-1-yl)ethoxy]phenyl]cyclopropanecarboxamide
CID 163277133
N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,4-dimethyl-1,3-thiazole-5-carboxamide
CID 163277173
N-[4-(azetidin-2-ylmethoxy)-3-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]cyclopropanecarboxamide
CID 163277263
2-cyclopropyloxy-N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]acetamide
CID 163276960
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-2-ethoxycyclopropane-1-carboxamide
CID 163276893
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methyl-1,2-oxazole-4-carboxamide
CID 176870037
N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-methoxyphenyl]cyclopropanecarboxamide;pyrrolidine
CID 163277112
N-[4-[2-(azetidin-1-yl)ethoxy]-3-(4,6-dimethylpyrimidin-5-yl)phenyl]-4-methylbenzamide
CID 163277063
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-1-methylpyrrole-2-carboxamide
CID 163276830
N-[3-(4,6-dimethylpyrimidin-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-5-fluoropyridine-3-carboxamide
CID 163276752

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide (CID 163277092) is cis-(1S,2S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide is Cc1noc(C)c1-c1cc(NC(=O)[C@@H]2C[C@@H]2F)ccc1OCCN1CCCC1.
What is the InChIKey of cis-(1S,2S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is MDMBLHPHROBGMN-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-13-20(14(2)28-24-13)17-11-15(23-21(26)16-12-18(16)22)5-6-19(17)27-10-9-25-7-3-4-8-25/h5-6,11,16,18H,3-4,7-10,12H2,1-2H3,(H,23,26)/t16-,18+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide?
cis-(1S,2S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 387.46 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 163277092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).