N-[1-[1-[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide

C28H34F3N5O4 — CID 68731137

IUPACN-[1-[1-[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CC(CO)N(C2CCN(C(=O)c3c(C)nc(-c4cccc(OC(F)(F)F)c4)nc3C3CC3)CC2)C1
InChIInChI=1S/C28H34F3N5O4/c1-16-24(25(18-6-7-18)34-26(32-16)19-4-3-5-23(12-19)40-28(29,30)31)27(39)35-10-8-21(9-11-35)36-14-20(33-17(2)38)13-22(36)15-37/h3-5,12,18,20-22,37H,6-11,13-15H2,1-2H3,(H,33,38)
InChIKeyXNHBHSOPOFNHKU-UHFFFAOYSA-N
MW561.61 g/mol
LogP3.40
Rot. Bonds7

About N-[1-[1-[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide

N-[1-[1-[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide (PubChem CID 68731137) has the molecular formula C28H34F3N5O4 and a molecular weight of 561.61 g/mol. Its IUPAC name is N-[1-[1-[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[1-[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide
PubChem CID68731137
Molecular FormulaC28H34F3N5O4
Molecular Weight561.61 g/mol
Exact Mass561.26
IUPAC NameN-[1-[1-[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CC(CO)N(C2CCN(C(=O)c3c(C)nc(-c4cccc(OC(F)(F)F)c4)nc3C3CC3)CC2)C1
InChIInChI=1S/C28H34F3N5O4/c1-16-24(25(18-6-7-18)34-26(32-16)19-4-3-5-23(12-19)40-28(29,30)31)27(39)35-10-8-21(9-11-35)36-14-20(33-17(2)38)13-22(36)15-37/h3-5,12,18,20-22,37H,6-11,13-15H2,1-2H3,(H,33,38)
InChIKeyXNHBHSOPOFNHKU-UHFFFAOYSA-N
XLogP3.40
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.61
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidin-5-yl]-[4-[(2S)-2-(hydroxymethyl)butanimidoyl]piperidin-1-yl]methanone
CID 174615359
[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]-[5-iodo-3-methyl-2-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]methanone
CID 25152682
[5-cyclopropyl-3-[(2Z,4E)-hepta-2,4-dien-4-yl]-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
CID 89215265
[5-cyclopropyl-3-methyl-1-[3-(trifluoromethoxy)phenyl]pyrazol-4-yl]-[4-(3-hydroxy-4-methylpyrrolidin-1-yl)piperidin-1-yl]methanone
CID 67314808
[(3R)-3-(methylamino)pyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 172646307
[5-cyclopropyl-3-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
CID 67314701
[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
CID 66901568
[3-methyl-5-pyridin-4-yl-2-[3-(trifluoromethoxy)phenyl]imidazol-4-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 25152680
[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-[4-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
CID 67170785
(3-fluorophenyl)-[4-[2-[3-(trifluoromethoxy)phenyl]sulfonylpropan-2-yl]piperidin-1-yl]methanone
CID 59447423
(4-pyrrolidin-1-ylpiperidin-1-yl)-[3-[4-[4-(trifluoromethoxy)anilino]-1,3,5-triazin-2-yl]phenyl]methanone
CID 59983022
6-methyl-4-[3-(trifluoromethoxy)phenyl]pyridine-2-carboxylic acid
CID 69182893

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-[1-[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide (CID 68731137) is N-[1-[1-[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-[1-[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-[1-[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide is CC(=O)NC1CC(CO)N(C2CCN(C(=O)c3c(C)nc(-c4cccc(OC(F)(F)F)c4)nc3C3CC3)CC2)C1.
What is the InChIKey of N-[1-[1-[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide?
The InChIKey is XNHBHSOPOFNHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N5O4/c1-16-24(25(18-6-7-18)34-26(32-16)19-4-3-5-23(12-19)40-28(29,30)31)27(39)35-10-8-21(9-11-35)36-14-20(33-17(2)38)13-22(36)15-37/h3-5,12,18,20-22,37H,6-11,13-15H2,1-2H3,(H,33,38).
What are the key properties of N-[1-[1-[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide?
N-[1-[1-[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide has a molecular weight of 561.61 g/mol, XLogP of 3.40, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-[4-cyclopropyl-6-methyl-2-[3-(trifluoromethoxy)phenyl]pyrimidine-5-carbonyl]piperidin-4-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 68731137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).