3,4-dichloro-5-methyl-N-[4-(piperidin-4-ylmethylcarbamoyl)-2-propan-2-yloxyphenyl]-1H-pyrrole-2-carboxamide

C22H28Cl2N4O3 — CID 169426006

IUPAC3,4-dichloro-5-methyl-N-[4-(piperidin-4-ylmethylcarbamoyl)-2-propan-2-yloxyphenyl]-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)Nc2ccc(C(=O)NCC3CCNCC3)cc2OC(C)C)c(Cl)c1Cl
InChIInChI=1S/C22H28Cl2N4O3/c1-12(2)31-17-10-15(21(29)26-11-14-6-8-25-9-7-14)4-5-16(17)28-22(30)20-19(24)18(23)13(3)27-20/h4-5,10,12,14,25,27H,6-9,11H2,1-3H3,(H,26,29)(H,28,30)
InChIKeyMNJCMPSBCZSHJJ-UHFFFAOYSA-N
MW467.40 g/mol
LogP4.40
Rot. Bonds7

About 3,4-dichloro-5-methyl-N-[4-(piperidin-4-ylmethylcarbamoyl)-2-propan-2-yloxyphenyl]-1H-pyrrole-2-carboxamide

3,4-dichloro-5-methyl-N-[4-(piperidin-4-ylmethylcarbamoyl)-2-propan-2-yloxyphenyl]-1H-pyrrole-2-carboxamide (PubChem CID 169426006) has the molecular formula C22H28Cl2N4O3 and a molecular weight of 467.40 g/mol. Its IUPAC name is 3,4-dichloro-5-methyl-N-[4-(piperidin-4-ylmethylcarbamoyl)-2-propan-2-yloxyphenyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3,4-dichloro-5-methyl-N-[4-(piperidin-4-ylmethylcarbamoyl)-2-propan-2-yloxyphenyl]-1H-pyrrole-2-carboxamide
PubChem CID169426006
Molecular FormulaC22H28Cl2N4O3
Molecular Weight467.40 g/mol
Exact Mass466.15
IUPAC Name3,4-dichloro-5-methyl-N-[4-(piperidin-4-ylmethylcarbamoyl)-2-propan-2-yloxyphenyl]-1H-pyrrole-2-carboxamide
SMILESCc1[nH]c(C(=O)Nc2ccc(C(=O)NCC3CCNCC3)cc2OC(C)C)c(Cl)c1Cl
InChIInChI=1S/C22H28Cl2N4O3/c1-12(2)31-17-10-15(21(29)26-11-14-6-8-25-9-7-14)4-5-16(17)28-22(30)20-19(24)18(23)13(3)27-20/h4-5,10,12,14,25,27H,6-9,11H2,1-3H3,(H,26,29)(H,28,30)
InChIKeyMNJCMPSBCZSHJJ-UHFFFAOYSA-N
XLogP4.40
TPSA95.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.40
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-3-piperidin-4-yloxybenzoyl]amino]acetic acid;hydrochloride
CID 162647629
3,4-dichloro-5-methyl-N-[4-(2-oxo-3H-1,3,4-oxadiazol-5-yl)-2-(2-piperidin-4-ylethoxy)phenyl]-1H-pyrrole-2-carboxamide;hydrochloride
CID 172686532
4-hydroxy-3-methyl-N-(piperidin-4-ylmethyl)benzamide
CID 107671970
tert-butyl 4-[2-[2-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]-5-(hydrazinecarbonyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 164530078
4-bromo-3-chloro-N-(piperidin-4-ylmethyl)benzamide
CID 81295068
3-hydroxy-4-methoxy-N-(piperidin-4-ylmethyl)benzamide
CID 79725483
N-[2-[[4-(2-aminoethylcarbamoyl)phenyl]methoxy]-4-carbamoylphenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 166642581
2-[[3-[(3S)-3-(chloroamino)pyrrolidin-1-yl]-4-[(3,4-dichloro-5-methyl-1H-pyrrole-2-carbonyl)amino]benzoyl]amino]acetic acid
CID 164530097
3-chloro-4-methoxy-N-(pyrrolidin-3-ylmethyl)benzamide
CID 115271818
N-[(2S)-1-amino-1-oxo-3-piperidin-4-ylpropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 59823421
N-[2-[[3-(2-aminoethylcarbamoyl)phenyl]methoxy]phenyl]-3,4-dichloro-5-methyl-1H-pyrrole-2-carboxamide;hydrochloride
CID 166642582
N-(4-carbamoyl-2-propan-2-yloxyphenyl)-3-piperidin-4-yl-1,2-oxazole-5-carboxamide
CID 167828673

Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-5-methyl-N-[4-(piperidin-4-ylmethylcarbamoyl)-2-propan-2-yloxyphenyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 3,4-dichloro-5-methyl-N-[4-(piperidin-4-ylmethylcarbamoyl)-2-propan-2-yloxyphenyl]-1H-pyrrole-2-carboxamide (CID 169426006) is 3,4-dichloro-5-methyl-N-[4-(piperidin-4-ylmethylcarbamoyl)-2-propan-2-yloxyphenyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3,4-dichloro-5-methyl-N-[4-(piperidin-4-ylmethylcarbamoyl)-2-propan-2-yloxyphenyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3,4-dichloro-5-methyl-N-[4-(piperidin-4-ylmethylcarbamoyl)-2-propan-2-yloxyphenyl]-1H-pyrrole-2-carboxamide is Cc1[nH]c(C(=O)Nc2ccc(C(=O)NCC3CCNCC3)cc2OC(C)C)c(Cl)c1Cl.
What is the InChIKey of 3,4-dichloro-5-methyl-N-[4-(piperidin-4-ylmethylcarbamoyl)-2-propan-2-yloxyphenyl]-1H-pyrrole-2-carboxamide?
The InChIKey is MNJCMPSBCZSHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28Cl2N4O3/c1-12(2)31-17-10-15(21(29)26-11-14-6-8-25-9-7-14)4-5-16(17)28-22(30)20-19(24)18(23)13(3)27-20/h4-5,10,12,14,25,27H,6-9,11H2,1-3H3,(H,26,29)(H,28,30).
What are the key properties of 3,4-dichloro-5-methyl-N-[4-(piperidin-4-ylmethylcarbamoyl)-2-propan-2-yloxyphenyl]-1H-pyrrole-2-carboxamide?
3,4-dichloro-5-methyl-N-[4-(piperidin-4-ylmethylcarbamoyl)-2-propan-2-yloxyphenyl]-1H-pyrrole-2-carboxamide has a molecular weight of 467.40 g/mol, XLogP of 4.40, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-5-methyl-N-[4-(piperidin-4-ylmethylcarbamoyl)-2-propan-2-yloxyphenyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 169426006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).