(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide

C21H28ClFN4O3 — CID 167013037

IUPAC(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)N[C@@H]1C[C@H](C(=O)NCCC2CNCN2)C2CC1C2
InChIInChI=1S/C21H28ClFN4O3/c22-17-2-1-15(7-18(17)23)30-10-20(28)27-19-8-16(12-5-13(19)6-12)21(29)25-4-3-14-9-24-11-26-14/h1-2,7,12-14,16,19,24,26H,3-6,8-11H2,(H,25,29)(H,27,28)/t12?,13?,14?,16-,19+/m0/s1
InChIKeyDZKGVKFKASXRCA-OFFSMQONSA-N
MW438.93 g/mol
LogP1.41
Rot. Bonds8

About (2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide

(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide (PubChem CID 167013037) has the molecular formula C21H28ClFN4O3 and a molecular weight of 438.93 g/mol. Its IUPAC name is (2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
PubChem CID167013037
Molecular FormulaC21H28ClFN4O3
Molecular Weight438.93 g/mol
Exact Mass438.18
IUPAC Name(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
SMILESO=C(COc1ccc(Cl)c(F)c1)N[C@@H]1C[C@H](C(=O)NCCC2CNCN2)C2CC1C2
InChIInChI=1S/C21H28ClFN4O3/c22-17-2-1-15(7-18(17)23)30-10-20(28)27-19-8-16(12-5-13(19)6-12)21(29)25-4-3-14-9-24-11-26-14/h1-2,7,12-14,16,19,24,26H,3-6,8-11H2,(H,25,29)(H,27,28)/t12?,13?,14?,16-,19+/m0/s1
InChIKeyDZKGVKFKASXRCA-OFFSMQONSA-N
XLogP1.41
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-piperidin-2-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide
CID 167013014
(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(5-methyl-1,3-thiazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167012292
(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-propan-2-ylphenyl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167012494
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2,4-dimethyl-1,3-diazinane-5-carboxamide
CID 138626718
(2R,4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cyclohexyl-2-methylpyrazolidin-3-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167012522
4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-[(4-cycloheptyl-5-methyl-1,3-oxazolidin-2-yl)methyl]bicyclo[3.1.1]heptane-2-carboxamide
CID 167013039
[(1S,2R,4S,5R)-5-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]carbamic acid
CID 155257001
N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-3-(difluoromethoxy)benzamide
CID 138626817
2-(4-chloro-3-fluorophenoxy)-N-[(2S)-4-[(5-methyl-1,3,4-oxadiazolidin-2-yl)amino]-2-bicyclo[3.1.1]heptanyl]acetamide
CID 138626982
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-1-cyclopropyl-2,5-dimethylpyrrolidine-3-carboxamide
CID 138626825
N-[(2R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.1.1]heptanyl]-2-methoxy-4-methyl-1,3-thiazolidine-5-carboxamide
CID 138626927
5-chloro-N-[(4S)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-2-bicyclo[3.2.0]heptanyl]-4-methylpiperidine-2-carboxamide
CID 138626804

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide?
The IUPAC name of (2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide (CID 167013037) is (2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide?
The canonical SMILES for (2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide is O=C(COc1ccc(Cl)c(F)c1)N[C@@H]1C[C@H](C(=O)NCCC2CNCN2)C2CC1C2.
What is the InChIKey of (2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide?
The InChIKey is DZKGVKFKASXRCA-OFFSMQONSA-N. The full InChI is InChI=1S/C21H28ClFN4O3/c22-17-2-1-15(7-18(17)23)30-10-20(28)27-19-8-16(12-5-13(19)6-12)21(29)25-4-3-14-9-24-11-26-14/h1-2,7,12-14,16,19,24,26H,3-6,8-11H2,(H,25,29)(H,27,28)/t12?,13?,14?,16-,19+/m0/s1.
What are the key properties of (2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide?
(2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide has a molecular weight of 438.93 g/mol, XLogP of 1.41, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[2-(4-chloro-3-fluorophenoxy)acetyl]amino]-N-(2-imidazolidin-4-ylethyl)bicyclo[3.1.1]heptane-2-carboxamide is sourced from PubChem (CID 167013037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).